Details of the Drug

General Information of Drug (ID: DMY5O1U)

Drug Name

BENZOYLENUREA

Synonyms

Benzoyleneurea; 86-96-4; quinazoline-2,4(1H,3H)-dione; 2,4(1H,3H)-Quinazolinedione; 2,4-Dihydroxyquinazoline; Quinazolinedione; Benzouracil; Quinazoline-2,4-diol; Quinazoline-2,4-dione; 1H-Quinazoline-2,4-dione; Urea, benzoylene-; 1,2,3,4-Tetrahydroquinazoline-2,4-dione; 2-Keto-4-quinazolinone; 2,4-Dioxotetrahydroquinazoline; NSC 2108; (1H,3H)Quinazoline dione-2,4; (1H,3H)-Quinazoline-2,4-dione; EINECS 201-712-6; (1H,3H)Quinazoline dione-2,4 [French]; AI3-28016; CHEMBL421646; 1H,3H-quinazoline-2,4-dione; UNII-18K00A531C

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)

162.15

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C8H6N2O2
IUPAC Name: 1H-quinazoline-2,4-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2
InChI: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 64048
CAS Number: 86-96-4
TTD ID: D06XVV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 3A (PDE3A)	TT06AWU	PDE3A_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Potassium voltage-gated channel subfamily KQT member 2 (KCNQ2)	OT3CXQJT	KCNQ2_HUMAN	Gene/Protein Processing	[2]
Potassium voltage-gated channel subfamily KQT member 3 (KCNQ3)	OTXVBEED	KCNQ3_HUMAN	Gene/Protein Processing	[2]
Potassium voltage-gated channel subfamily KQT member 4 (KCNQ4)	OT29B58J	KCNQ4_HUMAN	Gene/Protein Processing	[2]
Potassium voltage-gated channel subfamily KQT member 5 (KCNQ5)	OTMED202	KCNQ5_HUMAN	Gene/Protein Processing	[2]

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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
Phosphodiesterase 3A (PDE3A)	DTT	PDE3A	3.33E-01	1.35E-02	0.14

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	CODES, a novel procedure for ligand-based virtual screening: PDE7 inhibitors as an application example. Eur J Med Chem. 2008 Jul;43(7):1349-59.
2	KCNQ2/3 openers show differential selectivity and site of action across multiple KCNQ channels. J Neurosci Methods. 2011 Aug 30;200(1):54-62. doi: 10.1016/j.jneumeth.2011.06.014. Epub 2011 Jun 23.