L-736380   Click here for help

GtoPdb Ligand ID: 880

Synonyms: L 736380 | L736380
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 131.5
Molecular weight 487.24
XLogP 4.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC1N=C(C2CCCCC2)c2c(N(C1=O)C)cccc2)Nc1cccc(c1)N(c1n[nH]nn1)C
Isomeric SMILES O=C(N[C@@H]1N=C(C2CCCCC2)c2c(N(C1=O)C)cccc2)Nc1cccc(c1)N(c1n[nH]nn1)C
InChI InChI=1S/C25H29N9O2/c1-33(24-29-31-32-30-24)18-12-8-11-17(15-18)26-25(36)28-22-23(35)34(2)20-14-7-6-13-19(20)21(27-22)16-9-4-3-5-10-16/h6-8,11-16,22H,3-5,9-10H2,1-2H3,(H2,26,28,36)(H,29,30,31,32)/t22-/m0/s1
InChI Key MYPNMQPMQUAOTH-QFIPXVFZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(methyl-(2H-tetrazol-5-yl)amino)phenyl]urea
Synonyms Click here for help
L 736380 | L736380
Database Links Click here for help
ChEMBL Ligand CHEMBL2093059
GtoPdb PubChem SID 135650485
PubChem CID 9935175
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