GV150013   

GtoPdb Ligand ID: 3503

Synonyms: GV 150013
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 81.75
Molecular weight 534.26
XLogP 6.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC1C(=O)N(c2ccccc2)c2c(N(C1=O)CC13CC4CC(C3)CC(C1)C4)cccc2)Nc1ccccc1
Isomeric SMILES O=C(N[C@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC13CC4CC(C3)CC(C1)C4)cccc2)Nc1ccccc1
InChI InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)/t22?,23?,24?,29-,33?/m1/s1
InChI Key RZERRLOTRSJIAW-NEPGVILWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[(3R)-1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
Synonyms
GV 150013
Database Links
CAS Registry No. 167355-22-8 (source: Scifinder)
ChEBI CHEBI:79615
ChEMBL Ligand CHEMBL329305
GtoPdb PubChem SID 178100490
PubChem CID 5311147
Search Google for chemical match using the InChIKey RZERRLOTRSJIAW-NEPGVILWSA-N
Search Google for chemicals with the same backbone RZERRLOTRSJIAW
Search UniChem for chemical match using the InChIKey RZERRLOTRSJIAW-NEPGVILWSA-N
Search UniChem for chemicals with the same backbone RZERRLOTRSJIAW