General Information of the Compound
| Compound ID |
CP0969474
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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)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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| Formula |
C54H66FN13O7S2
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| Molecular Weight |
1092.338
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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(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
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| InChI |
InChI=1S/C54H66FN13O7S2/c1-31-32(2)64-65-47(31)63-48-39-25-44(77(73,74)54(4,5)6)43(26-40(39)59-30-60-48)75-24-18-34-14-20-67(21-15-34)53-57-27-37(28-58-53)51(71)66-22-16-35(17-23-66)45(62-49(70)33(3)56-7)52(72)68-19-8-9-42(68)50-61-41(29-76-50)46(69)36-10-12-38(55)13-11-36/h10-13,25-30,33-35,42,45,56H,8-9,14-24H2,1-7H3,(H,62,70)(H2,59,60,63,64,65)/t33-,42-,45-/m0/s1
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| InChIKey |
SFZONKARGQSFPV-MHMDUVPPSA-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