Ipi-145;ink1197
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
Molecular Identity
Ipi-145;ink1197
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID: 58008990
2D Structure
Properties
C22H17ClN6O
Molecular Formula
416.90
Molecular Weight
g/mol
416.1152
Exact Mass
Da
4.1
XLogP
Drug-like (Lipinski: < 5)
86.8
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
668
Complexity
SMILES
Canonical SMILES
SMILES: CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5Isomeric SMILES
SMILES: CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5Synonyms(19)
C22H17ClN6OIPI-145;INK1197IPI-145 (Duvelisib)SCHEMBL153544CHEMBL3969872SCHEMBL19457406SCHEMBL20580106SCHEMBL31628293BDBM744310HMS3652L16HMS3748K21HMS5085P108-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-ones7028AKOS026750296
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ipi-145;ink1197
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