Details of the Drug

General Information of Drug (ID: DM5Y2M8)

Drug Name

BENZIL

Synonyms

BENZIL; 134-81-6; Diphenylethanedione; Dibenzoyl; Diphenylglyoxal; 1,2-Diphenylethane-1,2-dione; Bibenzoyl; Ethanedione, diphenyl-; 1,2-Diphenylethanedione; diphenylethane-1,2-dione; Glyoxal, diphenyl-; Diphenyldiketon; 1,2-ethanedione, 1,2-diphenyl-; Diphenyl-alpha,beta-diketone; NSC 220315; CCRIS 6179; UNII-S85X61172J; EINECS 205-157-0; WY-20910; AI3-00898; CHEMBL189886; CHEBI:51507; 1,2-diphenyl-ethane-1,2-dione; Diphenyl-.alpha.,.beta.-diketone; WURBFLDFSFBTLW-UHFFFAOYSA-N; C14H10O2; MFCD00003080; S85X61172J; 1,2-dione; Benzil, 99+

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)

210.23

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H10O2
IUPAC Name: 1,2-diphenylethane-1,2-dione
Canonical SMILES: C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2
InChI: InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 8651
ChEBI ID: CHEBI:51507
CAS Number: 134-81-6
TTD ID: D0Y7FX

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Dehydrogenase/reductase SDR family member 7 (DHRS7)	OTV729DT	DHRS7_HUMAN	Biotransformations	[2]
Short-chain dehydrogenase/reductase 3 (DHRS3)	OTSK1DTP	DHRS3_HUMAN	Regulation of Drug Effects	[3]

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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	Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hy... Bioorg Med Chem. 2008 Feb 15;16(4):2114-30.
2	Biochemical properties of human dehydrogenase/reductase (SDR family) member 7. Chem Biol Interact. 2014 Jan 25;207:52-7. doi: 10.1016/j.cbi.2013.11.003. Epub 2013 Nov 16.
3	Molecular and biochemical characterisation of human short-chain dehydrogenase/reductase member 3 (DHRS3). Chem Biol Interact. 2015 Jun 5;234:178-87.