General Information of the Compound
| Compound ID |
CP0573073
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| Compound Name |
5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
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| Formula |
C39H44N8O3S
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| Molecular Weight |
704.901
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| Canonical SMILES |
Nc1c(cnn1-c1ccccc1)C(=O)NCc1ccc(cc1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCN(CC1)c1nc2ccccc2s1
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| InChI |
InChI=1S/C39H44N8O3S/c40-35-31(26-42-47(35)30-11-5-2-6-12-30)37(49)41-25-28-15-18-29(19-16-28)36(48)43-33(20-17-27-9-3-1-4-10-27)38(50)45-21-23-46(24-22-45)39-44-32-13-7-8-14-34(32)51-39/h2,5-8,11-16,18-19,26-27,33H,1,3-4,9-10,17,20-25,40H2,(H,41,49)(H,43,48)/t33-/m0/s1
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| InChIKey |
RQGDZBLFCBVWQE-XIFFEERXSA-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