General Information of the Compound
| Compound ID |
CP0868240
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| Compound Name |
(S)-N-((S)-1-(1-(6-(4-(3-((6-(tert-Butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)propyl)piperazin-1-yl)-nicotinoyl)piperidin-4-yl)-2-((S)-2-(4-(4-fluorobenzoyl)thiazol-2-yl)-pyrrolidin-1-yl)-2-oxoethyl)-2-(methylamino)propanamide
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| Structure |
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| Formula |
C55H68FN13O7S2
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| Molecular Weight |
1106.365
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2ccc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
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| InChI |
InChI=1S/C55H68FN13O7S2/c1-33-34(2)64-65-49(33)63-50-40-28-45(78(74,75)55(4,5)6)44(29-41(40)59-32-60-50)76-27-9-19-66-23-25-67(26-24-66)46-16-13-38(30-58-46)53(72)68-21-17-36(18-22-68)47(62-51(71)35(3)57-7)54(73)69-20-8-10-43(69)52-61-42(31-77-52)48(70)37-11-14-39(56)15-12-37/h11-16,28-32,35-36,43,47,57H,8-10,17-27H2,1-7H3,(H,62,71)(H2,59,60,63,64,65)/t35-,43-,47-/m0/s1
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| InChIKey |
KSEDCMRCXJGJKD-YALDDLFZSA-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