Amcasertib
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
Molecular Identity
Amcasertib
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID: 25190990
2D Structure
Properties
C31H33N5O2S
Molecular Formula
539.70
Molecular Weight
g/mol
539.2355
Exact Mass
Da
4.9
XLogP
Drug-like (Lipinski: < 5)
118
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
5
H-Bond Acceptors
888
Complexity
SMILES
Canonical SMILES
SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)C4=CSC(=N4)C5=CC=CC=C5)NC2=O)CIsomeric SMILES
SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)C4=CSC(=N4)C5=CC=CC=C5)NC2=O)CSynonyms(20)
AmcasertibBBI5031129403-56-0GLY8ABW25VBBI-5031H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((1,2-dihydro-2-oxo-5-(2-phenyl-4-thiazolyl)-3H-indol-3-ylidene)methyl)-2,4-dimethyl-amcasertibum1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[[1,2-dihydro-2-oxo-5-(2-phenyl-4-thiazolyl)-3H-indol-3-ylidene]methyl]-2,4-dimethyl-RefChem:1076632N-(2-(diethylamino)ethyl)-2,4-dimethyl-5-(((3Z)-2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-2,3-dihydro-1H-indol-3-ylidene)methyl)-1H-pyrrole-3-carboxamideN-(2-(diethylamino)ethyl)-2,4-dimethyl-5-((2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene)methyl)-1H-pyrrole-3-carboxamideAmcasertib [INN]Amcasertib [USAN]Amcasertib [USAN:INN]UNII-GLY8ABW25V
Data from PubChem (NCBI)
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