General Information of the Compound
| Compound ID |
CP0969151
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| Compound Name |
(S)-N-((S)-1-(1-(2-(4-(2-((6-(tert-Butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)ethyl)piperazin-1-yl)-pyrimidine-5-carbonyl)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 |
C53H65FN14O7S2
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| Molecular Weight |
1093.326
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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)c2cnc(N3CCN(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
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| InChI |
InChI=1S/C53H65FN14O7S2/c1-31-32(2)63-64-46(31)62-47-38-25-43(77(73,74)53(4,5)6)42(26-39(38)58-30-59-47)75-24-23-65-19-21-67(22-20-65)52-56-27-36(28-57-52)50(71)66-17-14-34(15-18-66)44(61-48(70)33(3)55-7)51(72)68-16-8-9-41(68)49-60-40(29-76-49)45(69)35-10-12-37(54)13-11-35/h10-13,25-30,33-34,41,44,55H,8-9,14-24H2,1-7H3,(H,61,70)(H2,58,59,62,63,64)/t33-,41-,44-/m0/s1
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| InChIKey |
HZMQXNZSFFXKMT-LCPJFFRWSA-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