Details of the Drug

General Information of Drug (ID: DMY60MG)

Drug Name

L-735,821

Synonyms

CHEMBL332826; AC1NQZS7; C13853; CHEBI:34807; L 735821; (E)-3-(2,4-dichlorophenyl)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]prop-2-enamide; SureCN8611879; SCHEMBL8837547; SCHEMBL8611879; GTPL2592; CHEBI:303776; BDBM50061218; L735821; N-[[(3R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin]-3-yl]-2,4-dichlorobenzeneacrylamide; 3-(2,4-Dichloro-phenyl)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-acrylamide

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): 1

Molecular Weight (mw)

464.3

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C25H19Cl2N3O2
IUPAC Name: (E)-3-(2,4-dichlorophenyl)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]prop-2-enamide
Canonical SMILES: CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)/C=C/C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4
InChI: InChI=1S/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-15,24H,1H3,(H,28,31)/b14-12+/t24-/m1/s1
InChIKey: BYULDQRRUINTAA-SWDTZWKESA-N

Cross-matching ID

PubChem CID: 5282279
ChEBI ID: CHEMBL332826
TTD ID: D0M1BJ

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv7.1 (KCNQ1)	TT846HF	KCNQ1_HUMAN	Blocker	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2592).
2	Molecular determinants of KCNQ1 channel block by a benzodiazepine. Mol Pharmacol. 2003 Jul;64(1):70-7.