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
CHEBI:34807
TTD ID
D0M1BJ

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) Jump to Detail Molecular Interaction Atlas of This Drug

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.