General Information of the Compound
| Compound ID |
CP0422276
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| Compound Name |
1'N-[1-[3,5-di(trifluoromethyl)benzyl(methyl)carbamoyl]-2-(1H-3-indolyl)-(1S)-ethyl]-1-methylsulfanylspiro[2,3-dihydro-1H-indole-3,4'-(hexahydropyridine)]-1'-carboxamide
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| Structure |
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| Formula |
C35H35F6N5O2S
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| Molecular Weight |
703.753
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| Canonical SMILES |
CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccccc12
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| InChI |
InChI=1S/C35H35F6N5O2S/c1-44(20-22-15-24(34(36,37)38)18-25(16-22)35(39,40)41)31(47)29(17-23-19-42-28-9-5-3-7-26(23)28)43-32(48)45-13-11-33(12-14-45)21-46(49-2)30-10-6-4-8-27(30)33/h3-10,15-16,18-19,29,42H,11-14,17,20-21H2,1-2H3,(H,43,48)/t29-/m0/s1
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| InChIKey |
MHEWDXHLJDJQCZ-LJAQVGFWSA-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: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor