General Information of the Compound
| Compound ID |
CP0953688
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| Compound Name |
(S)-7-(2-(2-(2-(2-((6-(tert-Butylsulfonyl)-4-((4,5-dimethyl-1H-pyrazol-3-yl)amino)quinazolin-7-yl)oxy)ethoxy)ethoxy)ethoxy)-ethoxy)-2-((S)-3,3-dimethyl-2-((S)-2-(methylamino)propanamido)-butanoyl)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
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| Formula |
C55H75N9O10S
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| Molecular Weight |
1054.325
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| Canonical SMILES |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOc3cc4ncnc(Nc5n[nH]c(C)c5C)c4cc3S(=O)(=O)C(C)(C)C)ccc2C[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
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| InChI |
InChI=1S/C55H75N9O10S/c1-34-35(2)62-63-49(34)61-50-42-30-47(75(68,69)55(7,8)9)46(31-44(42)57-33-58-50)74-27-25-72-23-21-70-20-22-71-24-26-73-40-19-18-38-29-45(52(66)59-43-17-13-15-37-14-11-12-16-41(37)43)64(32-39(38)28-40)53(67)48(54(4,5)6)60-51(65)36(3)56-10/h11-12,14,16,18-19,28,30-31,33,36,43,45,48,56H,13,15,17,20-27,29,32H2,1-10H3,(H,59,66)(H,60,65)(H2,57,58,61,62,63)/t36-,43+,45+,48+/m0/s1
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| InChIKey |
LNSQOHDINOFSQK-SNSDZAOGSA-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