General Information of the Compound
| Compound ID |
CP0965435
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| Compound Name |
(S)-N-((S)-1-(1-(5-(4-(3-(6-(tert-butylsulfonyl)-4-(4,5-dimethyl-1H-pyrazol-3-ylamino)quinazolin-7-yloxy)propyl)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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| Structure |
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| Formula |
C54H67FN14O7S2
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| Molecular Weight |
1107.353
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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(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC1
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| InChI |
InChI=1S/C54H67FN14O7S2/c1-32-33(2)64-65-48(32)63-49-38-26-44(78(74,75)54(4,5)6)43(27-39(38)59-31-60-49)76-25-9-17-66-21-23-67(24-22-66)45-29-57-40(28-58-45)52(72)68-19-15-35(16-20-68)46(62-50(71)34(3)56-7)53(73)69-18-8-10-42(69)51-61-41(30-77-51)47(70)36-11-13-37(55)14-12-36/h11-14,26-31,34-35,42,46,56H,8-10,15-25H2,1-7H3,(H,62,71)(H2,59,60,63,64,65)/t34-,42-,46-/m0/s1
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| InChIKey |
VXCZVPTVGMPYKY-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