General Information of the Compound
| Compound ID |
CP0428649
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| Compound Name |
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
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| Structure |
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| Formula |
C31H34F6N2O
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| Molecular Weight |
564.614
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| Canonical SMILES |
CCC1(CCC(C1)N1CC[C@]2(C=Cc3ccccc23)[C@@H](C)C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C31H34F6N2O/c1-3-28(27(40)38-18-21-14-23(30(32,33)34)16-24(15-21)31(35,36)37)10-9-25(17-28)39-13-12-29(20(2)19-39)11-8-22-6-4-5-7-26(22)29/h4-8,11,14-16,20,25H,3,9-10,12-13,17-19H2,1-2H3,(H,38,40)/t20-,25?,28?,29+/m0/s1
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| InChIKey |
FEHOZFOZMBPRSW-FYZPOUGESA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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