General Information of the Compound
| Compound ID |
CP0522581
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| Compound Name |
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propylcyclopentane-1-carboxamide
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| Structure |
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| Formula |
C31H36F4N2O
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| Molecular Weight |
528.634
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| Canonical SMILES |
CCCC1(CCC(C1)N1CC[C@]2(C=Cc3ccccc23)[C@@H](C)C1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
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| InChI |
InChI=1S/C31H36F4N2O/c1-3-10-29(28(38)36-19-22-15-24(31(33,34)35)17-25(32)16-22)11-9-26(18-29)37-14-13-30(21(2)20-37)12-8-23-6-4-5-7-27(23)30/h4-8,12,15-17,21,26H,3,9-11,13-14,18-20H2,1-2H3,(H,36,38)/t21-,26?,29?,30+/m0/s1
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| InChIKey |
QVUCDCFWXARAJF-VXJMAOCXSA-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