Details of the Drug

General Information of Drug (ID: DM04SWY)

Drug Name

1-Phenyl-propane-1,2-dione

Synonyms

1-PHENYL-1,2-PROPANEDIONE; 1-Phenylpropane-1,2-dione; 579-07-7; Acetylbenzoyl; Acetyl benzoyl; Benzoylacetyl; 1,2-Propanedione, 1-phenyl-; Methylphenylglyoxal; Pyruvophenone; Phenylmethyldiketone; Benzoyl methyl ketone; Methyl phenyl diketone; 3-Phenyl-2,3-propanedione; Methyl phenyl glyoxal; Phenyl methyl diketone; UNII-ZB5XA3GD0I; 1-phenyl-1,2-propandione; 1-Phenyl-propane-1,2-dione; FEMA No. 3226; CCRIS 6297; NSC 7643; EINECS 209-435-2; ZB5XA3GD0I; AI3-23868; CHEBI:63552; BVQVLAIMHVDZEL-UHFFFAOYSA-N; 1-Phenyl-1,2-propanedione, 98

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)

148.16

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H8O2
IUPAC Name: 1-phenylpropane-1,2-dione
Canonical SMILES: CC(=O)C(=O)C1=CC=CC=C1
InChI: InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey: BVQVLAIMHVDZEL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11363
ChEBI ID: CHEBI:63552
CAS Number: 579-07-7
TTD ID: D02TLP
INTEDE ID: DR2715

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aldo-keto reductase family 1 member C2 (AKR1C2)	OTQ2XMO3	AK1C2_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 1A1 (CYP1A1)	OTE4EFH8	CP1A1_HUMAN	Gene/Protein Processing	[2]
Dehydrogenase/reductase SDR family member 11 (DHRS11)	OTU3J0ZL	DHR11_HUMAN	Biotransformations	[3]
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[2]
Transcription factor MafF (MAFF)	OT9B7MX0	MAFF_HUMAN	Gene/Protein Processing	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Liver carboxylesterase (CES1)	DTT	CES1	3.82E-08	1.86	1.9

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. J Med Chem. 2005 Apr 21;48(8):2906-15.
2	A new in vitro method for identifying chemical sensitizers combining peptide binding with ARE/EpRE-mediated gene expression in human skin cells. Cutan Ocul Toxicol. 2010 Sep;29(3):171-92.
3	Rabbit dehydrogenase/reductase SDR family member 11 (DHRS11): Its identity with acetohexamide reductase with broad substrate specificity and inhibitor sensitivity, different from human DHRS11. Chem Biol Interact. 2019 May 25;305:12-20. doi: 10.1016/j.cbi.2019.03.026. Epub 2019 Mar 26.