General Information of the Compound
| Compound ID |
CP0377835
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| Compound Name |
(S)-4-(3-(2-((1-(2-(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)ethoxy)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 |
C63H68N14O6S2
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| Molecular Weight |
1181.463
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| Canonical SMILES |
CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCn4cc(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/C63H68N14O6S2/c1-39(78)77-51-26-23-46(67-57(80)42-19-17-41(18-20-42)40-13-10-9-11-14-40)32-50(51)63(7,38-62(77,5)6)44-21-24-49(25-22-44)83-37-48-36-76(74-72-48)28-30-82-29-27-75-35-47(71-73-75)33-66-52(79)34-65-45-16-12-15-43(31-45)55-53-54(64)56(58(81)70-61(2,3)4)85-59(53)69-60(68-55)84-8/h9-26,31-32,35-36,65H,27-30,33-34,37-38,64H2,1-8H3,(H,66,79)(H,67,80)(H,70,81)/t63-/m0/s1
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| InChIKey |
VHJQLOSXJQIMCD-VGRRCQLWSA-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