Ocadusertib
5-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
Molecular Identity
Ocadusertib
5-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID: 146225852
2D Structure
Properties
C25H25N5O4
Molecular Formula
459.50
Molecular Weight
g/mol
459.1907
Exact Mass
Da
2.5
XLogP
Drug-like (Lipinski: < 5)
120
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
815
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C#CC1=CC2=C(C=C1)OCC(C(=O)N2C)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4)OIsomeric SMILES
SMILES: CC(C)(C#CC1=CC2=C(C=C1)OC[C@@H](C(=O)N2C)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4)OSynonyms(20)
Ocadusertib2382811-41-6LY3871801LY-3871801R-552S53J4A7ME4RefChem:1093726R552Ocadusertib (USAN)OCADUSERTIB [USAN]5-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamideocadusertib [INN]orb2695368CHEMBL5416250SCHEMBL21531226
Data from PubChem (NCBI)
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