General Information of the Compound
| Compound ID |
CP0428698
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,3R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-[(1S,5'R)-5'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-[(methylsulfanyl)methyl]cyclopentane-1-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H34F6N2OS
|
||||||||||||||||||
| Molecular Weight |
596.681
|
||||||||||||||||||
| Canonical SMILES |
CSC[C@@]1(CC[C@H](C1)N1CC[C@]2(C=Cc3ccccc23)[C@@H](C)C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H34F6N2OS/c1-20-18-39(12-11-29(20)10-7-22-5-3-4-6-26(22)29)25-8-9-28(16-25,19-41-2)27(40)38-17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h3-7,10,13-15,20,25H,8-9,11-12,16-19H2,1-2H3,(H,38,40)/t20-,25+,28-,29+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QSNHVAXPYDEWER-DAORKYKSSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01021, C-C chemokine receptor type 2
Protein ID: PT04128, C-C chemokine receptor type 2