NAV

Heme D

Identification

Generic Name
Heme D
DrugBank Accession Number
DB03469
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
MOL SDF PDB SMILES InChI
Similar Structures
Weight
Average: 712.484
Monoisotopic: 712.146785397
Chemical Formula
C34H32FeN4O10
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UNitrite reductase Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
UNitrite reductase Not Available Paracoccus pantotrophus
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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VHULDAGHTVZTRL-YDXXJHAFSA-J
InChI
InChI=1S/C34H36N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H8,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-4/t33-,34-;/m1./s1
IUPAC Name
(4R,9R)-15,19-bis(2-carboxyethyl)-4,9-bis(carboxymethyl)-4,9,14,20-tetramethyl-5-oxo-2lambda5,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),7,10,12,14,16,18,20-nonaen-2-ylium-10-olate
SMILES
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5[N+]6=C(C=C7N8C(C=C1N2[Fe]68N34)=C([O-])[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O

References

一般引用
Not Available
PubChem Compound
131704247
PubChem物质
46507660
ChemSpider
64873369
PDBe Ligand
DHE
Wikipedia
Heme

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 0.0492 mg/mL ALOGPS
logP 0.03 ALOGPS
logP -2.3 Chemaxon
logS -4.2 ALOGPS
pKa (Strongest Acidic) 3.05 Chemaxon
pKa (Strongest Basic) 5.83 Chemaxon
Physiological Charge -3 Chemaxon
Hydrogen Acceptor Count 12 Chemaxon
Hydrogen Donor Count 4 Chemaxon
Polar Surface Area 203.75 Å2 Chemaxon
Rotatable Bond Count 10 Chemaxon
Refractivity 190.3 m3·mol-1 Chemaxon
Polarizability 73.1 Å3 Chemaxon
Number of Rings 8 Chemaxon
Bioavailability 0 Chemaxon
Rule of Five No Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
医学博士DR-like Rule Yes Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 0.7101
Blood Brain Barrier - 0.6646
Caco-2 permeable - 0.6039
P-glycoprotein substrate Substrate 0.6977
P-glycoprotein inhibitor I Non-inhibitor 0.5775
P-glycoprotein inhibitor II Inhibitor 0.6073
Renal organic cation transporter Non-inhibitor 0.8528
CYP450 2C9 substrate Non-substrate 0.5986
CYP450 2D6 substrate Non-substrate 0.8196
CYP450 3A4 substrate Substrate 0.6201
CYP450 1A2 substrate Non-inhibitor 0.605
CYP450 2C9 inhibitor Non-inhibitor 0.7097
CYP450 2D6 inhibitor Non-inhibitor 0.7954
CYP450 2C19 inhibitor Non-inhibitor 0.7152
CYP450 3A4 inhibitor Non-inhibitor 0.7316
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6316
Ames test Non AMES toxic 0.5873
Carcinogenicity Non-carcinogens 0.9073
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6718 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8515
hERG inhibition (predictor II) Non-inhibitor 0.9151
ADMET数据预计使用admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

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Details 1.Nitrite reductase
Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Nitrite reductase (no-forming) activity
Specific Function
Not Available
Gene Name
nirS
Uniprot ID
P24474
Uniprot Name
Nitrite reductase
分子量
62652.855 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Details 2.Nitrite reductase
Kind
Protein
Organism
Paracoccus pantotrophus
Pharmacological action
Unknown
General Function
Nitrite reductase (no-forming) activity
Specific Function
Not Available
Gene Name
nirS
Uniprot ID
P72181
Uniprot Name
Nitrite reductase
分子量
65382.815 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52