General Information of the Compound
| Compound ID |
CP0428648
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| Compound Name |
(1R,3R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-1-(cyclobutylmethyl)-3-[(1S,5'R)-5'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
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| Structure |
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| Formula |
C34H38F6N2O
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| Molecular Weight |
604.679
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| Canonical SMILES |
C[C@H]1CN(CC[C@]11C=Cc2ccccc12)[C@@H]1CC[C@@](CC2CCC2)(C1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C34H38F6N2O/c1-22-21-42(14-13-32(22)12-9-25-7-2-3-8-29(25)32)28-10-11-31(19-28,18-23-5-4-6-23)30(43)41-20-24-15-26(33(35,36)37)17-27(16-24)34(38,39)40/h2-3,7-9,12,15-17,22-23,28H,4-6,10-11,13-14,18-21H2,1H3,(H,41,43)/t22-,28+,31+,32+/m0/s1
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| InChIKey |
NYVVWKWXURQMLL-PSVFVGLHSA-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