PD-149164   

GtoPdb Ligand ID: 905

Synonyms: PD 149164 | PD149164
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 120.52
Molecular weight 575.28
XLogP 5.61
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC(NC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccc(cc1)F
Isomeric SMILES OC(=O)CC(NC(=O)[C@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccc(cc1)F
InChI InChI=1S/C33H38FN3O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17H2,1H3,(H,36,40)(H,37,41)(H,38,39)/t20?,21?,22?,23?,26?,30?,33-/m0/s1
InChI Key UZOOGOCMUARFDV-KEZCGYQASA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[(2S)-2-{[(adamantan-2-yloxy)carbonyl]amino}-2-(1H-indol-3-ylmethyl)propanamido]-4-(4-fluorophenyl)butanoic acid
Synonyms
PD 149164 | PD149164
Database Links
BindingDB Ligand 50089107
CAS Registry No. 181941-32-2 (source: Scifinder)
GtoPdb PubChem SID 135650798
PubChem CID 44457632
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