Details of the Drug

General Information of Drug (ID: DMTQP0K)

Drug Name

Ro 5-4864

Synonyms

4'-Chlorodiazepam; 14439-61-3; 4-Chlorodiazepam; RO5-4864; UNII-2QW0IK1742; HSDB 6958; BRN 0685202; Ro-05-4864; MLS000069627; CHEMBL286346; 2QW0IK1742; Ro-5-4864; SMR000058205; 4 inverted exclamation marka-Chlorodiazepam; 7-Chloro-5-(4-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 7-Chloro-1,3-dihydro-1-methyl-5-(p-chlorophenyl)-2H-1,4-benzodiazepin-2-one; 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(4-chlorophenyl)-1,3-dihydro-1-methyl-; 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one; NB-3040

Indication

Disease Entry	ICD 11	Status	REF
Gram-positive bacterial infection	1B74-1G40	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

319.2

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H12Cl2N2O
IUPAC Name: 7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
Canonical SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKey: PUMYFTJOWAJIKF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1688
CAS Number: 14439-61-3
TTD ID: D0B1PE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Polypeptide deformylase (PDF)	TT9SL3Q	DEFM_HUMAN	Inhibitor	[1]
Translocator protein (TSPO)	TTPTXIN	TSPO_HUMAN	Binder	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Emerging drugs for bacterial urinary tract infections. Expert Opin Emerg Drugs. 2005 May;10(2):275-98.
2	Specific ligands of the peripheral benzodiazepine receptor induce apoptosis and cell cycle arrest in human colorectal cancer cells. Br J Cancer. 2001 Nov 30;85(11):1771-80.