General Information of the Compound
| Compound ID |
CP0914648
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| Compound Name |
(S)-4-Chloro-1-ethyl-7-{2-oxo-2-[4-(2-oxo-1,2,4,5-tetrahydro-benzo[d][1,3]diazepin-3-yl)-piperidin-1-yl]-ethyl}-9-(2,2,2-trifluoro-ethyl)-1,3,6,7,9,10-hexahydro-1,3,9-triaza-cyclohepta[e]indene-2,8-dione
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| Formula |
C31H34ClF3N6O4
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| Molecular Weight |
647.098
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| Canonical SMILES |
CCn1c(=O)[nH]c2c(Cl)cc3c(c21)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(N2CCc4ccccc4NC2=O)CC1)C3
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| InChI |
InChI=1S/C31H34ClF3N6O4/c1-2-40-27-22-16-39(17-31(33,34)35)28(43)20(13-19(22)14-23(32)26(27)37-30(40)45)15-25(42)38-10-8-21(9-11-38)41-12-7-18-5-3-4-6-24(18)36-29(41)44/h3-6,14,20-21H,2,7-13,15-17H2,1H3,(H,36,44)(H,37,45)/t20-/m0/s1
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| InChIKey |
BXXAESGGVSTGIH-FQEVSTJZSA-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