General Information of the Compound
| Compound ID |
CP0963888
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| Compound Name |
(S)-N-((S)-1-(1-(2-(4-(((6-(tert-Butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)methyl)piperidin-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 |
C53H64FN13O7S2
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| Molecular Weight |
1078.311
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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(N3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
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| InChI |
InChI=1S/C53H64FN13O7S2/c1-30-31(2)63-64-46(30)62-47-38-23-43(76(72,73)53(4,5)6)42(24-39(38)58-29-59-47)74-27-33-14-19-66(20-15-33)52-56-25-36(26-57-52)50(70)65-21-16-34(17-22-65)44(61-48(69)32(3)55-7)51(71)67-18-8-9-41(67)49-60-40(28-75-49)45(68)35-10-12-37(54)13-11-35/h10-13,23-26,28-29,32-34,41,44,55H,8-9,14-22,27H2,1-7H3,(H,61,69)(H2,58,59,62,63,64)/t32-,41-,44-/m0/s1
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| InChIKey |
BOYXDQQQBLUNSC-KMTFETDRSA-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