General Information of the Compound
| Compound ID |
CP0963889
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| Compound Name |
5-(4-(3-(6-(tert-butylsulfonyl)-4-(4,5-dimethyl-1H-pyrazol-3-ylamino)quinazolin-7-yloxy)propyl)piperazin-1-yl)-N-((3S,5S)-5-(2,6-difluorophenylcarbamoyl)-1-((S)-3,3-dimethyl-2-((R)-2-(methylamino)propanamido)butanoyl)pyrrolidin-3-yl)pyrazine-2-carboxamide
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| Structure |
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| Formula |
C58H76FN15O5S
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| Molecular Weight |
1114.411
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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)c8ncc(Cc9ccc(F)cc9)cc87)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
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| InChI |
InChI=1S/C58H76FN15O5S/c1-37-31-73(34-51(75)74-35-58(8,9)52-48(74)24-42(27-61-52)23-41-11-13-44(59)14-12-41)45(30-60-37)33-71-20-21-72(32-38(71)2)56-62-28-43(29-63-56)55(76)70-18-16-69(17-19-70)15-10-22-79-49-26-47-46(25-50(49)80(77,78)57(5,6)7)54(65-36-64-47)66-53-39(3)40(4)67-68-53/h11-14,24-29,36-38,45,60H,10,15-23,30-35H2,1-9H3,(H2,64,65,66,67,68)/t37-,38-,45-/m1/s1
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| InChIKey |
IODBOTCCGBUXBQ-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