N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE
Identification
- Generic Name
- N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE
- DrugBank Accession Number
- DB08018
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE (DB08018)
- Weight
-
Average: 373.923
Monoisotopic: 373.203323628 - Chemical Formula
- C20H28ClN5
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UNitric oxide synthase, brain Not Available Humans UNitric oxide synthase, endothelial Not Available Humans - Absorption
-
Not Available
- Volume of distribution
-
Not Available
- Protein binding
-
Not Available
- Metabolism
- Not Available
- Route of elimination
-
Not Available
- Half-life
-
Not Available
- Clearance
-
Not Available
- Adverse Effects
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
-
Not Available
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylmethylamines
- Direct Parent
- Phenylmethylamines
- Alternative Parents
- 苄胺/甲基吡啶s/Chlorobenzenes/Aralkylamines/Aminopyridines and derivatives/Imidolactams/Aryl chlorides/Pyrrolidines/Heteroaromatic compounds/Dialkylamines show 5 more
- Substituents
- Amine/Aminopyridine/Aralkylamine/Aromatic heteromonocyclic compound/Aryl chloride/Aryl halide/Azacycle/Benzylamine/Chlorobenzene/Halobenzene show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JDRSQGJWTVRNGM-QFBILLFUSA-N
- InChI
-
InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
- IUPAC Name
-
6-{[(3S,4S)-4-[(2-{[(4-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
- SMILES
-
[H][C@]1(CC2=NC(N)=CC(C)=C2)CNC[C@@]1([H])NCCNCC1=CC=C(Cl)C=C1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 24798097
- PubChem Substance
- 99444489
- ChemSpider
- 24697467
- BindingDB
- 29234
- ChEMBL
- CHEMBL474637
- ZINC
- ZINC000039036155
- PDBe Ligand
- JI3
- PDB Entries
- 3b3o/3dqs
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- Packagers
-
Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
-
Property Value Source Water Solubility 0.00739 mg/mL ALOGPS logP 1.44 ALOGPS logP 2.35 Chemaxon logS -4.7 ALOGPS pKa (Strongest Basic) 10.18 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 75 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 108.71 m3·mol-1 Chemaxon Polarizability 42.49 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9597 Blood Brain Barrier + 0.7937 Caco-2 permeable - 0.5898 P-glycoprotein substrate Substrate 0.7817 P-glycoprotein inhibitor I Non-inhibitor 0.8462 P-glycoprotein inhibitor II Non-inhibitor 0.8188 Renal organic cation transporter Inhibitor 0.5842 CYP450 2C9 substrate Non-substrate 0.8486 CYP450 2D6 substrate Non-substrate 0.7762 CYP450 3A4 substrate Non-substrate 0.5661 CYP450 1A2 substrate Inhibitor 0.5754 CYP450 2C9 inhibitor Non-inhibitor 0.8085 CYP450 2D6 inhibitor Inhibitor 0.5337 CYP450 2C19 inhibitor Non-inhibitor 0.8442 CYP450 3A4 inhibitor Non-inhibitor 0.7587 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8926 Ames test Non AMES toxic 0.6711 Carcinogenicity Non-carcinogens 0.894 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7365 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5099 hERG inhibition (predictor II) Inhibitor 0.7484
Spectra
- 质量Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. P...
- Gene Name
- NOS1
- Uniprot ID
- P29475
- Uniprot Name
- Nitric oxide synthase, brain
- 分子量
- 160969.095 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific Function
- Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
- Gene Name
- NOS3
- Uniprot ID
- P29474
- Uniprot Name
- Nitric oxide synthase, endothelial
- 分子量
- 133287.62 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52