Dipyrromethane Cofactor

Identification

Generic Name
Dipyrromethane Cofactor
DrugBank Accession Number
DB04517
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 420.4132
Monoisotopic: 420.153265754
Chemical Formula
C20H24N2O8
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPorphobilinogen deaminaseNot AvailableEscherichia coli (strain K12)
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/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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tetracarboxylic acids and derivatives
Direct Parent
Tetracarboxylic acids and derivatives
Alternative Parents
Substituted pyrroles / Heteroaromatic compounds / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organoheterocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
tetracarboxylic acid (CHEBI:42121)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LCAXMKQKEYTFDM-UHFFFAOYSA-N
InChI
InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
IUPAC Name
3-(5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid
SMILES
CC1=C(CC(O)=O)C(CCC(O)=O)=C(CC2=C(CC(O)=O)C(CCC(O)=O)=CN2)N1

References

General References
Not Available
PubChem Compound
5460481
PubChem Substance
46504454
ChemSpider
4573997
ChEBI
42121
ZINC
ZINC000015277485
PDBe Ligand
DPM
PDB Entries
1ah5 / 1gtk / 1pda / 1ypn / 2ypn / 3ecr / 3eq1 / 4mlq / 4mlv / 5h6o
show 5 more

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 Solubility0.114 mg/mLALOGPS
logP0.92ALOGPS
logP1.32Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.68Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area180.78 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity104.91 m3·mol-1Chemaxon
Polarizability42.1 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7874
Blood Brain Barrier+0.5298
Caco-2 permeable-0.6412
P-glycoprotein substrateSubstrate0.6726
P-glycoprotein inhibitor INon-inhibitor0.8597
P-glycoprotein inhibitor IINon-inhibitor0.9618
Renal organic cation transporterNon-inhibitor0.5902
CYP450 2C9 substrateNon-substrate0.854
CYP450 2D6 substrateNon-substrate0.8016
CYP450 3A4 substrateNon-substrate0.5765
CYP450 1A2 substrateNon-inhibitor0.733
CYP450 2C9 inhibitorNon-inhibitor0.8648
CYP450 2D6 inhibitorNon-inhibitor0.9011
CYP450 2C19 inhibitorNon-inhibitor0.9292
CYP450 3A4 inhibitorNon-inhibitor0.953
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9881
Ames testNon AMES toxic0.762
CarcinogenicityNon-carcinogens0.9314
BiodegradationNot ready biodegradable0.8917
Rat acute toxicity2.2725 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9457
hERG inhibition (predictor II)Non-inhibitor0.9511
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0103900000-a1d587d134f3c527fdc3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-0009100000-a4751becb48a034d6b43
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0209200000-af8a0a5e3c1312353301
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pe9-1109100000-762f742ecd0f5e459025
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-11di-4927100000-cf91e778002aa48bfc49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3609200000-0364875b569463aa20c7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.64815
predicted
DeepCCS 1.0 (2019)
[M+H]+187.00615
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.18556
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Hydroxymethylbilane synthase activity
Specific Function
Tetrapolymerization of the monopyrrole PBG into the hydroxymethylbilane pre-uroporphyrinogen in several discrete steps.
Gene Name
hemC
Uniprot ID
P06983
Uniprot Name
Porphobilinogen deaminase
Molecular Weight
33851.43 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