Details of the Drug

General Information of Drug (ID: DMNQL17)

Drug Name

2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE

Synonyms

PhIP; 105650-23-5; 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine; 1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine; 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine; UNII-909C6UN66T; CHEBI:76290; 909C6UN66T; 1-Methyl-6-phenyl-1H-imidazo(4,5-b)pyridin-2-amine; PIQ; 2-AMINO-1-METHYL-6-PHENYL-IMIDAZO [4,5-b] PYRIDINE; 1H-Imidazo(4,5-b)pyridin-2-amine, 1-methyl-6-phenyl- (9CI); CCRIS 2954; HSDB 7768; BRN 5951264; ACMC-1BRGI; AC1Q4WMI; (3H)PhIP; AC1L1BO3; SCHEMBL151718; CHEMBL1213271; DTXSID3037628; CTK0I0185

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

224.26

Topological Polar Surface Area (xlogp)

2.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C13H12N4
IUPAC Name: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine
Canonical SMILES: CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N
InChI: InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
InChIKey: UQVKZNNCIHJZLS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1530
ChEBI ID: CHEBI:76290
CAS Number: 105650-23-5
DrugBank ID: DB08398
TTD ID: D00ZAJ
VARIDT ID: DR01342
INTEDE ID: DR2710

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Inhibitor	[1]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Glycerol/diol dehydratase (dhaB)	DEIN8FB	H6V877_LACRE	Substrate	[2]
Glycerol/diol dehydratase (dhaB)	DE1P7EZ	A0A174P2C4_9FIRM	Substrate	[2]
Glycerol/diol dehydratase (dhaB)	DE4ZRTV	A0A174IA87_FLAPL	Substrate	[2]
Glycerol/diol dehydratase (dhaB)	DEW0ADP	A0A174DDZ6_9FIRM	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	Gut microbial beta-glucuronidase and glycerol/diol dehydratase activity contribute to dietary heterocyclic amine biotransformation. BMC Microbiol. 2019 May 16;19(1):99.
3	Modulators of vascular sex hormone receptors and their effects in estrogen-deficiency states associated with menopause. Recent Pat Cardiovasc Drug Discov. 2008 Nov;3(3):165-86.
4	Reprint of Are all estrogens the same Maturitas. 2008 Sep-Oct;61(1-2):195-201.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
6	17alpha-Ethinylestradiol hinders nucleotide excision repair in zebrafish liver cells. Aquat Toxicol. 2009 Dec 13;95(4):273-8.
7	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 620).
8	Clinical pipeline report, company report or official report of Shionogi (2011).
9	Effect of selective estrogen receptor modulators on cell proliferation and estrogen receptor activities in normal human prostate stromal and epithe... Prostate Cancer Prostatic Dis. 2009;12(4):375-81.