A1D6J

2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one

Created: 2024-03-01
Last modified:  2024-03-13

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count63
Aromatic Bond Count16
2D diagram of A1D6J
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Chemical Component Summary

Name2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
SynonymsBRD4 Inhibitor-10
Systematic Name (OpenEye OEToolkits)2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
FormulaC25 H27 N5 O2
Molecular Weight429.514
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
SMILESOpenEye OEToolkits2.0.7CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2C(C)c4ccccc4)C5CCOCC5
Canonical SMILESCACTVS3.385 C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2[C@@H](C)c4ccccc4)C5CCOCC5
InChIInChI1.06 InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1
InChIKeyInChI1.06 QNFGQQDKBYVNAS-KRWDZBQOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3787279
PubChem 90647162
ChEMBL CHEMBL3787279