General Information of the Compound
| Compound ID |
CP0960425
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| Compound Name |
(S)-N-((S)-1-(1-(6-(4-(2-((6-(tert-Butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)ethyl)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 |
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)c2ccc(N3CCN(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
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| InChI |
InChI=1S/C54H66FN13O7S2/c1-32-33(2)63-64-48(32)62-49-39-27-44(77(73,74)54(4,5)6)43(28-40(39)58-31-59-49)75-26-25-65-21-23-66(24-22-65)45-15-12-37(29-57-45)52(71)67-19-16-35(17-20-67)46(61-50(70)34(3)56-7)53(72)68-18-8-9-42(68)51-60-41(30-76-51)47(69)36-10-13-38(55)14-11-36/h10-15,27-31,34-35,42,46,56H,8-9,16-26H2,1-7H3,(H,61,70)(H2,58,59,62,63,64)/t34-,42-,46-/m0/s1
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| InChIKey |
YLQIGGIFOQEJNU-RTBFYXABSA-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