General Information of the Compound
| Compound ID |
CP0966877
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| Compound Name |
(S)-N-((S)-1-(1-(5-(4-(2-((6-(tert-Butylsulfonyl)-4-(((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)ethyl)piperazin-1-yl)-pyrazine-2-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 |
C53H67FN14O7S2
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| Molecular Weight |
1095.342
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| Canonical SMILES |
CN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C(C)(C)C
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| InChI |
InChI=1S/C53H67FN14O7S2/c1-30-31(2)64-65-46(30)63-47-36-23-42(77(73,74)53(7,8)9)41(24-37(36)58-29-59-47)75-21-11-16-66-17-19-67(20-18-66)43-26-56-38(25-57-43)49(71)60-35-22-40(50-61-39(28-76-50)44(69)33-12-14-34(54)15-13-33)68(27-35)51(72)45(52(4,5)6)62-48(70)32(3)55-10/h12-15,23-26,28-29,32,35,40,45,55H,11,16-22,27H2,1-10H3,(H,60,71)(H,62,70)(H2,58,59,63,64,65)/t32-,35+,40+,45+/m1/s1
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| InChIKey |
NWFQXTJGSUFWGF-DIQVDZIWSA-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