CI-988   

GtoPdb Ligand ID: 873

Synonyms: CI 988 | CI988 | PD 134308 | PD-134,308 | PD-134308
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 16
Topological polar surface area 149.62
Molecular weight 614.31
XLogP 4.68
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC(c1ccccc1)CNC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)CCC(=O)O
Isomeric SMILES O=C(N[C@H](c1ccccc1)CNC(=O)[C@@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)CCC(=O)O
InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1
InChI Key FVQSSYMRZKLFDR-ZABPBAJSSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Synonyms
CI 988 | CI988 | PD 134308 | PD-134,308 | PD-134308
Database Links
BindingDB Ligand 50061996
CAS Registry No. 130332-27-3 (source: Scifinder)
GtoPdb PubChem SID 135650093
PubChem CID 108187
Search Google for chemical match using the InChIKey FVQSSYMRZKLFDR-ZABPBAJSSA-N
Search Google for chemicals with the same backbone FVQSSYMRZKLFDR
Search UniChem for chemical match using the InChIKey FVQSSYMRZKLFDR-ZABPBAJSSA-N
Search UniChem for chemicals with the same backbone FVQSSYMRZKLFDR
Wikipedia CI-988

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Tocris
CI 988
Cat. No. 2607