YM-022   

GtoPdb Ligand ID: 888

Synonyms: YM022
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 90.87
Molecular weight 516.22
XLogP 6.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Cc1cccc(c1)NC(=O)NC1N=C(c2ccccc2)c2c(N(C1=O)CC(=O)c1ccccc1C)cccc2
Isomeric SMILES Cc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)CC(=O)c1ccccc1C)cccc2
InChI InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1
InChI Key YCXFHPUBGMMWJQ-PMERELPUSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(3-methylphenyl)-1-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
Synonyms
YM022
Database Links
BindingDB Ligand 50056101
ChEMBL Ligand CHEMBL115121
GtoPdb PubChem SID 135651339
PubChem CID 122130
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