General Information of the Compound
| Compound ID |
CP0404317
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| Compound Name |
(S)-4-(3-(2-((1-(2-(4-((4-(1-acetyl-6-biphenyl-4-ylcarboxamido-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-4-yl)phenoxy)methyl)-1H-1,2,3-triazol-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)methylamino)-2-oxoethylamino)phenyl)-5-amino-N-tert-butyl-2-(methylthio)thieno[2,3-d]pyrimidine-6-carboxamide
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| Structure |
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| Formula |
C61H64N14O5S2
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| Molecular Weight |
1137.41
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| Canonical SMILES |
CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCn4cc(COc5ccc(cc5)[C@]5(C)CC(C)(C)N(C(C)=O)c6ccc(NC(=O)c7ccc(cc7)-c7ccccc7)cc56)nn4)nn3)c2)c2c(N)c(sc2n1)C(=O)NC(C)(C)C
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| InChI |
InChI=1S/C61H64N14O5S2/c1-37(76)75-49-26-23-44(65-55(78)40-19-17-39(18-20-40)38-13-10-9-11-14-38)30-48(49)61(7,36-60(75,5)6)42-21-24-47(25-22-42)80-35-46-34-74(72-70-46)28-27-73-33-45(69-71-73)31-64-50(77)32-63-43-16-12-15-41(29-43)53-51-52(62)54(56(79)68-59(2,3)4)82-57(51)67-58(66-53)81-8/h9-26,29-30,33-34,63H,27-28,31-32,35-36,62H2,1-8H3,(H,64,77)(H,65,78)(H,68,79)/t61-/m0/s1
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| InChIKey |
ONPNZMGRFBOPLV-WMNDHARXSA-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