Details of the Drug

General Information of Drug (ID: DMPGAR2)

Drug Name

Hydroxymethylpyrene

Synonyms

1-Hydroxymethylpyrene; 1-Pyrenemethanol; KSC205I9L; MCULE-5243016090; NGDMLQSGYUCLDC-UHFFFAOYSA-N; Pyrenemethanol; RTR-011298; SCHEMBL505806; TRA0091121; ZINC2143350; pyren-1-ylmethanol; pyrenylmethan-1-ol; (1-pyrenyl)methanol; 1-(1-Hydroxymethyl)pyrene; 1-(Hydroxymethyl)pyrene; 1-Pyrenemethanol, 98%; 1-Pyrenylmethanol; 1-Pyrenylmethanol #; 24463-15-8; AC1L2XTN; AC1Q7C1N; AC1Q7CGU; ACMC-1CIST; AKOS005265175; ANW-25453; BIDD:GT0067; C76UX3EH8M; CCRIS 6510; CHEMBL1743299; CTK1A5495; DTXSID90179219; KS-00000WCR; MFCD00029252; UNII-C76UX3EH8M

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

232.28

Topological Polar Surface Area (xlogp)

4.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H12O
IUPAC Name: pyren-1-ylmethanol
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CO
InChI: NGDMLQSGYUCLDC-UHFFFAOYSA-N
InChIKey: 1S/C17H12O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9,18H,10H2

Cross-matching ID

PubChem CID: 104977
CAS Number: 24463-15-8
INTEDE ID: DR2003

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Alcohol dehydrogenase class-II (ADH4)	DEOCWU3	ADH4_HUMAN	Substrate	[2]
Alcohol dehydrogenase class-I gamma (ADH1C)	DEM1HNL	ADH1G_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Metabolism and excretion of 1-hydroxymethylpyrene, the proximate metabolite of the carcinogen 1-methylpyrene, in rats. Toxicology. 2016 Jul 29;366-367:43-52.
2	Oxidation of alcohols and reduction of aldehydes derived from methyl- and dimethylpyrenes by cDNA-expressed human alcohol dehydrogenases. Toxicology. 2008 Mar 12;245(1-2):65-75.
3	Natural alcohol exposure: is ethanol the main substrate for alcohol dehydrogenases in animals? Chem Biol Interact. 2011 May 30;191(1-3):14-25.
4	13-cis-retinoic acid competitively inhibits 3 alpha-hydroxysteroid oxidation by retinol dehydrogenase RoDH-4: a mechanism for its anti-androgenic effects in sebaceous glands? Biochem Biophys Res Commun. 2003 Mar 28;303(1):273-8.