Identification

Name
Heme D
Accession Number
DB03469
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 712.484
Monoisotopic: 712.146785397
Chemical Formula
C34H32FeN4O10
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNitrite reductaseNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
UNitrite reductaseNot AvailableParacoccus 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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

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-2λ⁵,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]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-])[[email protected]]7(C)CC(O)=O)C(=O)[[email protected]]5(C)CC(O)=O

References

General References
Not Available
PubChem Compound
131704247
PubChem Substance
46507660
ChemSpider
64873369
PDBe Ligand
DHE
Wikipedia
Heme

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0492 mg/mLALOGPS
logP0.03ALOGPS
logP-0.36ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)2.46ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area203.75 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity190.3 m3·mol-1ChemAxon
Polarizability73.1 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7101
Blood Brain Barrier-0.6646
Caco-2 permeable-0.6039
P-glycoprotein substrateSubstrate0.6977
P-glycoprotein inhibitor INon-inhibitor0.5775
P-glycoprotein inhibitor IIInhibitor0.6073
Renal organic cation transporterNon-inhibitor0.8528
CYP450 2C9 substrateNon-substrate0.5986
CYP450 2D6 substrateNon-substrate0.8196
CYP450 3A4 substrateSubstrate0.6201
CYP450 1A2 substrateNon-inhibitor0.605
CYP450 2C9 inhibitorNon-inhibitor0.7097
CYP450 2D6 inhibitorNon-inhibitor0.7954
CYP450 2C19 inhibitorNon-inhibitor0.7152
CYP450 3A4 inhibitorNon-inhibitor0.7316
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6316
Ames testNon AMES toxic0.5873
CarcinogenicityNon-carcinogens0.9073
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6718 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8515
hERG inhibition (predictor II)Non-inhibitor0.9151
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

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
Molecular Weight
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. [PubMed:17139284]
  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. [PubMed:17016423]
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
Molecular Weight
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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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