Details of the Drug

General Information of Drug (ID: DM145QS)

Drug Name

1-(4-hydroxyphenyl)prop-2-en-1-one

Synonyms

1-(4-hydroxyphenyl)prop-2-en-1-one; 4-acryloylphenol; CHEMBL378577; 95605-38-2; 4-hydroxyphenyl Vinyl Ketone; SCHEMBL2394894; GTPL8841; MolPort-007-991-476; NKPPNPJUBLEKAD-UHFFFAOYSA-N; ZINC28567957; BDBM50177407; AKOS005200150; FCH1599833; 1-(4-Hydroxyphenyl)-2-propene-1-one; EN300-246996

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

148.16

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H8O2
IUPAC Name: 1-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES: C=CC(=O)C1=CC=C(C=C1)O
InChI: InChI=1S/C9H8O2/c1-2-9(11)7-3-5-8(10)6-4-7/h2-6,10H,1H2
InChIKey: NKPPNPJUBLEKAD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16036927
TTD ID: D0L7RB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA transaminase (ABAT)	TTT2LD9	GABT_HUMAN	Inhibitor	[1]
Succinate-semialdehyde dehydrogenase (ALDH5A1)	TTJUWVB	SSDH_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition of GABA shunt enzymes' activity by 4-hydroxybenzaldehyde derivatives. Bioorg Med Chem Lett. 2006 Feb;16(3):592-5.