General Information of the Compound
| Compound ID |
CP0408580
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| Compound Name |
1'N-[1-benzyl(methyl)carbamoyl-2-benzyloxy-(1S)-ethyl]-1-methylsulfanylspiro[2,3-dihydro-1H-indole-3,4'-(hexahydropyridine)]-1'-carboxamide
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| Structure |
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| Formula |
C32H38N4O3S
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| Molecular Weight |
558.748
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| Canonical SMILES |
CSN1CC2(CCN(CC2)C(=O)N[C@@H](COCc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc12
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| InChI |
InChI=1S/C32H38N4O3S/c1-34(21-25-11-5-3-6-12-25)30(37)28(23-39-22-26-13-7-4-8-14-26)33-31(38)35-19-17-32(18-20-35)24-36(40-2)29-16-10-9-15-27(29)32/h3-16,28H,17-24H2,1-2H3,(H,33,38)/t28-/m0/s1
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| InChIKey |
BYUMATUURCXQEB-NDEPHWFRSA-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