Heme D

Identification

Generic Name
Heme D
DrugBank Accession Number
DB03469
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 712.484
Monoisotopic: 712.146785397
Chemical Formula
C34H32FeN4O10
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

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
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

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-2.3Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.05Chemaxon
pKa (Strongest Basic)5.83Chemaxon
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
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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. [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]
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. [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