General Information of the Compound
| Compound ID |
CP0438548
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| Compound Name |
1'N-[1-[3,5-dimethylbenzyl(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 |
C35H41N5O2S
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| Molecular Weight |
595.813
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| Canonical SMILES |
CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2cc(C)cc(C)c2)c2ccccc12
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| InChI |
InChI=1S/C35H41N5O2S/c1-24-17-25(2)19-26(18-24)22-38(3)33(41)31(20-27-21-36-30-11-7-5-9-28(27)30)37-34(42)39-15-13-35(14-16-39)23-40(43-4)32-12-8-6-10-29(32)35/h5-12,17-19,21,31,36H,13-16,20,22-23H2,1-4H3,(H,37,42)/t31-/m0/s1
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| InChIKey |
YAZQHTDRBQHAQK-HKBQPEDESA-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