General Information of the Compound
| Compound ID |
CP0952877
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| Compound Name |
(S)-4-Chloro-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)-6,7,9,10-tetrahydro-3H-1,2,3,9-tetraaza-cyclohepta[e]inden-8-one
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| Formula |
C28H29ClF3N7O3
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| Molecular Weight |
604.033
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| Canonical SMILES |
O=C(C[C@@H]1Cc2cc(Cl)c3[nH]nnc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
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| InChI |
InChI=1S/C28H29ClF3N7O3/c29-21-12-17-11-18(26(41)38(15-28(30,31)32)14-20(17)24-25(21)35-36-34-24)13-23(40)37-8-6-19(7-9-37)39-10-5-16-3-1-2-4-22(16)33-27(39)42/h1-4,12,18-19H,5-11,13-15H2,(H,33,42)(H,34,35,36)/t18-/m0/s1
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| InChIKey |
FRCWAVXUVLHWGT-SFHVURJKSA-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