PD-135158   Click here for help

GtoPdb Ligand ID: 882

Synonyms: CAM 1028 | PD 135158
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 16
Topological polar surface area 145.86
Molecular weight 618.34
XLogP 4.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C(NC(c1ccccc1)CNC(=O)C(CC1CNc2c1cccc2)(NC(=O)OC1CC2C(C1(C)CC2)(C)C)C)CCC(=O)O
Isomeric SMILES O=C(N[C@H](c1ccccc1)CNC(=O)[C@@](CC1CNc2c1cccc2)(NC(=O)OC1C[C@H]2C([C@]1(C)CC2)(C)C)C)CCC(=O)O
InChI InChI=1S/C35H46N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-13,23-24,27-28,36H,14-21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t23?,24-,27-,28?,34+,35+/m0/s1
InChI Key VVGZQXYPBDZOLL-KROHXGCPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4S)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Synonyms Click here for help
CAM 1028 | PD 135158
Database Links Click here for help
BindingDB Ligand 50154423
CAS Registry No. 130325-35-8 (source: Scifinder)
GtoPdb PubChem SID 135650794
PubChem CID 122119
Search Google for chemical match using the InChIKey VVGZQXYPBDZOLL-KROHXGCPSA-N
Search Google for chemicals with the same backbone VVGZQXYPBDZOLL
Search UniChem for chemical match using the InChIKey VVGZQXYPBDZOLL-KROHXGCPSA-N
Search UniChem for chemicals with the same backbone VVGZQXYPBDZOLL