PD136450   Click here for help

GtoPdb Ligand ID: 867

Synonyms: CAM 1189 | PD 136450 | PD-136,450 | PD-136450
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 15
Topological polar surface area 149.62
Molecular weight 612.29
XLogP 4.98
No. Lipinski's rules broken 1
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Canonical SMILES O=C(NC(c1ccccc1)CNC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)C=CC(=O)O
Isomeric SMILES O=C(N[C@H](c1ccccc1)CNC(=O)[C@@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)/C=C/C(=O)O
InChI InChI=1S/C35H40N4O6/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/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/b12-11+/t21?,22?,24?,25?,29-,32?,35+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
Synonyms Click here for help
CAM 1189 | PD 136450 | PD-136,450 | PD-136450
Database Links Click here for help
Specialist databases
GPCRdb Ligand PD136450
Other databases
BindingDB Ligand 50007439
CAS Registry No. 139067-52-0 (source: Scifinder)
GtoPdb PubChem SID 135650796
PubChem CID 6439414
Search Google for chemical match using the InChIKey REMAMJQTIPBFTH-MYJPUEAFSA-N
Search Google for chemicals with the same backbone REMAMJQTIPBFTH
UniChem Compound Search for chemical match using the InChIKey REMAMJQTIPBFTH-MYJPUEAFSA-N
UniChem Connectivity Search for chemical match using the InChIKey REMAMJQTIPBFTH-MYJPUEAFSA-N