Details of the Drug

General Information of Drug (ID: DMEF6IP)

Drug Name

Pyrene-1-aldehyde

Synonyms

Pyrene-1-carbaldehyde; RCYFOPUXRMOLQM-UHFFFAOYSA-N; 1-Formylpyrene; KSC224M2B; PYRENECARBOXALDEHYDE; pyrene carboxaldehyde; pyrene-1-carboxaldehyde; pyrenecarbaldehyde; 1-PYRENECARBOXALDEHYDE; 1-Pyrene carboxaldehyde; 1-Pyrene-carboxaldehyde; 1-Pyrenealdehyde; 1-Pyrenecarbaldehyde; 3-Formylpyrene; 3-Pyrenealdehyde; 3-Pyrenecarboxaldehyde; 3-Pyrenylaldehyde; 3029-19-4; AC1L5OS9; AC1Q6PUX; AC1Q6QH9; ACMC-209hea; CCRIS 3163; EINECS 221-196-6; I9H95PVI1P; MFCD00004139; NSC 30811; SCHEMBL52121; UNII-I9H95PVI1P

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)

230.26

Topological Polar Surface Area (xlogp)

4.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H10O
IUPAC Name: pyrene-1-carbaldehyde
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C=O
InChI: RCYFOPUXRMOLQM-UHFFFAOYSA-N
InChIKey: 1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H

Cross-matching ID

PubChem CID: 232848
CAS Number: 3029-19-4
INTEDE ID: DR2002

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	Solvent effects on the kinetics of the interaction of 1-pyrenecarboxaldehyde with calf thymus DNA. J Phys Chem B. 2010 Apr 8;114(13):4686-91.
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.