General Information of the Compound
| Compound ID |
CP0962680
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| Compound Name |
2-((2R,5R)-2-(((R)-4-(5-(4-(3-((6-(tert-Butylsulfonyl)-4-((3,4-dimethyl-1H-pyrazol-5-yl)amino)quinazolin-7-yl)oxy)propyl)-piperazine-1-carbonyl)pyrimidin-2-yl)-2-methylpiperazin-1-yl)-methyl)-5-methylpiperazin-1-yl)-1-(6-(4-fluorobenzyl)-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone
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| Structure |
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| Formula |
C59H78FN15O6S
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| Molecular Weight |
1144.437
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| Canonical SMILES |
Cc1[nH]nc(Nc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN[C@H](C)CN7CC(=O)N7CC(C)(C)c8c7cc(Cc7ccc(F)cc7)c(=O)n8C)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
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| InChI |
InChI=1S/C59H78FN15O6S/c1-37-31-74(34-51(76)75-35-59(8,9)52-48(75)25-42(55(77)69(52)10)24-41-12-14-44(60)15-13-41)45(30-61-37)33-72-21-22-73(32-38(72)2)57-62-28-43(29-63-57)56(78)71-19-17-70(18-20-71)16-11-23-81-49-27-47-46(26-50(49)82(79,80)58(5,6)7)54(65-36-64-47)66-53-39(3)40(4)67-68-53/h12-15,25-29,36-38,45,61H,11,16-24,30-35H2,1-10H3,(H2,64,65,66,67,68)/t37-,38-,45-/m1/s1
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| InChIKey |
UBVFSVDGHDABFK-KENLXIIISA-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