Details of the Drug

General Information of Drug (ID: DM87VP6)

Drug Name

BRN-2330710

Synonyms

Pyren-2-ylmethanol; 2-(Hydroxymethyl)pyrene; 2-Hydroxymethylpyrene; 2-Pyrenemethanol; SCHEMBL9609744; 24471-48-5; 4-06-00-05008 (Beilstein Handbook Reference); AC1L3U62; CCRIS 7295; CTK1A3560; DTXSID90179234

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)

4.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H12O
IUPAC Name: pyren-2-ylmethanol
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)CO)C=C2
InChI: XIKICBSLAFJTDZ-UHFFFAOYSA-N
InChIKey: 1S/C17H12O/c18-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9,18H,10H2

Cross-matching ID

PubChem CID: 146932
CAS Number: 24471-48-5
INTEDE ID: DR2005

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	Opposing--activating or inhibitory--effects of cimetidine and daidzein on human ADH1C activity depending on substrates and solvents. Drug Metab Lett. 2012;6(4):258-64.
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.