General Information of the Compound
| Compound ID |
CP0524185
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| Compound Name |
benzyl (2S)-3-(1H-indol-3-yl)-2-[(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-carbonyl)amino]propanoate
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| Structure |
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| Formula |
C32H34N4O3S
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| Molecular Weight |
554.716
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| Canonical SMILES |
CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c2ccccc12
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| InChI |
InChI=1S/C32H34N4O3S/c1-40-36-22-32(26-12-6-8-14-29(26)36)15-17-35(18-16-32)31(38)34-28(30(37)39-21-23-9-3-2-4-10-23)19-24-20-33-27-13-7-5-11-25(24)27/h2-14,20,28,33H,15-19,21-22H2,1H3,(H,34,38)/t28-/m0/s1
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| InChIKey |
PTFLMXJIYPRIQM-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