MRK-1   Click here for help

GtoPdb Ligand ID: 3651

Synonyms: CMPD 167 | L167
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 61.6
Molecular weight 574.37
XLogP 6.12
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCn1nc(cc1C1CCN(CC1)CC1CC(CC1c1cccc(c1)F)N(C(C(=O)O)C(C)C)C)Cc1ccccc1
Isomeric SMILES CCn1nc(cc1C1CCN(CC1)C[C@H]1C[C@@H](C[C@@H]1c1cccc(c1)F)N([C@@H](C(=O)O)C(C)C)C)Cc1ccccc1
InChI InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)/t28-,31+,32-,34-/m1/s1
InChI Key ZTENZJJCFACIAK-ADWVOTLJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-[[(1R,3S,4S)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
Synonyms Click here for help
CMPD 167 | L167
Database Links Click here for help
CAS Registry No. 313994-79-5 (source: Scifinder)
ChEMBL Ligand CHEMBL3182547
GtoPdb PubChem SID 178100547
PubChem CID 5481119
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