General Information of the Compound
| Compound ID |
CP0965481
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| Compound Name |
(S)-N-((S)-1-(1-(4-(4-(3-((6-(tert-Butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)propyl)piperazin-1-yl)-benzoyl)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 |
C56H69FN12O7S2
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| Molecular Weight |
1105.377
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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(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cc2)CC1
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| InChI |
InChI=1S/C56H69FN12O7S2/c1-34-35(2)64-65-50(34)63-51-42-30-47(78(74,75)56(4,5)6)46(31-43(42)59-33-60-51)76-29-9-21-66-25-27-67(28-26-66)41-17-13-39(14-18-41)54(72)68-23-19-37(20-24-68)48(62-52(71)36(3)58-7)55(73)69-22-8-10-45(69)53-61-44(32-77-53)49(70)38-11-15-40(57)16-12-38/h11-18,30-33,36-37,45,48,58H,8-10,19-29H2,1-7H3,(H,62,71)(H2,59,60,63,64,65)/t36-,45-,48-/m0/s1
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| InChIKey |
MPGHKLADAVRJOJ-VYFIJJFHSA-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