L735821   Click here for help

GtoPdb Ligand ID: 2592

Synonyms: C13853
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 61.77
Molecular weight 463.09
XLogP 5.81
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)C=Cc1ccc(cc1Cl)Cl
Isomeric SMILES O=C(N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)/C=C/c1ccc(cc1Cl)Cl
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
InChI Key BYULDQRRUINTAA-SWDTZWKESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-(2,4-dichlorophenyl)-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]prop-2-enamide
Synonyms Click here for help
C13853
Database Links Click here for help
BindingDB Ligand 50061218
ChEMBL Ligand CHEMBL332826
GtoPdb PubChem SID 135650484
PubChem CID 5282279
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