General Information of the Compound
| Compound ID |
CP0966876
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| Compound Name |
(S)-N-((S)-1-(1-(2-(4-(3-((6-(tert-Butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)propyl)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 |
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)c2cnc(N3CCC(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
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| InChI |
InChI=1S/C55H68FN13O7S2/c1-32-33(2)65-66-48(32)64-49-40-26-45(78(74,75)55(4,5)6)44(27-41(40)60-31-61-49)76-25-9-10-35-16-21-68(22-17-35)54-58-28-38(29-59-54)52(72)67-23-18-36(19-24-67)46(63-50(71)34(3)57-7)53(73)69-20-8-11-43(69)51-62-42(30-77-51)47(70)37-12-14-39(56)15-13-37/h12-15,26-31,34-36,43,46,57H,8-11,16-25H2,1-7H3,(H,63,71)(H2,60,61,64,65,66)/t34-,43-,46-/m0/s1
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| InChIKey |
OYXDEXLMRWUCBV-XWPMHPDRSA-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