
 CHEMBL1651830

153162  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1651830

>  <PubChem CID>
53320760

>  <Formula>
C63H68N14O6S2

>  <Molecular Weight>
1181.449000

>  <IUPAC Name>
4-[3-[[2-[[1-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(CC1(C)C)(C)C5=CC=C(C=C5)OCC6=CN(N=N6)CCOCCN7C=C(N=N7)CNC(=O)CNC8=CC=CC(=C8)C9=C1C(=C(SC1=NC(=N9)SC)C(=O)NC(C)(C)C)N

>  <Isomeric SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)[C@](CC1(C)C)(C)C5=CC=C(C=C5)OCC6=CN(N=N6)CCOCCN7C=C(N=N7)CNC(=O)CNC8=CC=CC(=C8)C9=C1C(=C(SC1=NC(=N9)SC)C(=O)NC(C)(C)C)N

>  <InChI Std. ID>
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

>  <InChI Key>
VHJQLOSXJQIMCD-VGRRCQLWSA-N

