1,3-Dedimethyl-1,3-Divinyl Heme

Identification

Generic Name
1,3-Dedimethyl-1,3-Divinyl Heme
DrugBank Accession Number
DB02199
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 640.509
Monoisotopic: 640.177297665
Chemical Formula
C36H32FeN4O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QAAYYMOFLAXZMF-ZSQORRHCSA-N
InChI
InChI=1S/C36H32N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H,41,42)(H,43,44);/q-4;+4/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;
IUPAC Name
3-[20-(2-carboxyethyl)-9,10,14,15-tetraethenyl-5,19-dimethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid
SMILES
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5N6C(=CC7=C(C=C)C(C=C)=C8C=C1N2[Fe]6(N34)N78)C(C=C)=C5C=C

References

General References
Not Available
PubChem Compound
131704194
PubChem Substance
46505027
PDBe Ligand
HEV

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 Solubility0.136 mg/mLALOGPS
logP4.31ALOGPS
logP9.03ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.32 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity179.06 m3·mol-1ChemAxon
Polarizability72.04 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7807
Blood Brain Barrier+0.5166
Caco-2 permeable-0.5898
P-glycoprotein substrateSubstrate0.6918
P-glycoprotein inhibitor INon-inhibitor0.6631
P-glycoprotein inhibitor IINon-inhibitor0.8118
Renal organic cation transporterNon-inhibitor0.776
CYP450 2C9 substrateNon-substrate0.7403
CYP450 2D6 substrateNon-substrate0.8176
CYP450 3A4 substrateSubstrate0.5697
CYP450 1A2 substrateInhibitor0.6099
CYP450 2C9 inhibitorNon-inhibitor0.7508
CYP450 2D6 inhibitorNon-inhibitor0.5761
CYP450 2C19 inhibitorNon-inhibitor0.7823
CYP450 3A4 inhibitorNon-inhibitor0.7775
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7182
Ames testNon AMES toxic0.5918
CarcinogenicityNon-carcinogens0.8974
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6615 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9214
hERG inhibition (predictor II)Non-inhibitor0.8895
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

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