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A1D8H

Summary
Name:Rentosertib
Synonyms:INS018_055
Formula:C27 H30 F N7 O
Formal charge:0
Formula weight:487.572 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[5-(4-fluorophenyl)-3-propan-2-yl-imidazol-4-yl]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-imidazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C27H30FN7O/c1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34/h4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36)
InChIKeyInChI1.06ZVDNXHUSIKGTSF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)n1cnc(c2ccc(F)cc2)c1c3[nH]cc(n3)C(=O)Nc4ccc(cc4)N5CCN(C)CC5
SMILESCACTVS3.385CC(C)n1cnc(c2ccc(F)cc2)c1c3[nH]cc(n3)C(=O)Nc4ccc(cc4)N5CCN(C)CC5
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)n1cnc(c1c2[nH]cc(n2)C(=O)Nc3ccc(cc3)N4CCN(CC4)C)c5ccc(cc5)F
SMILESOpenEye OEToolkits2.0.7CC(C)n1cnc(c1c2[nH]cc(n2)C(=O)Nc3ccc(cc3)N4CCN(CC4)C)c5ccc(cc5)F

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PDB entries from 2026-03-11

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