General Information of the Compound
| Compound ID |
CP0433968
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| 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)cyclopentane-1-carboxamide
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| Structure |
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| Formula |
C30H32F6N2OS
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| Molecular Weight |
582.654
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| Canonical SMILES |
CS[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
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| InChI |
InChI=1S/C30H32F6N2OS/c1-19-18-38(12-11-27(19)9-7-21-5-3-4-6-25(21)27)24-8-10-28(16-24,40-2)26(39)37-17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h3-7,9,13-15,19,24H,8,10-12,16-18H2,1-2H3,(H,37,39)/t19-,24+,27+,28+/m0/s1
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| InChIKey |
AJPSXOQDVAYDLP-YDWZHMMXSA-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