NIRAPARIB TOSYLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 75KE12AY9U
EPA CompTox DTXSID801026487
Parent Compound: NIRAPARIB

Structure

InChI Key ACNPUCQQZDAPJH-FMOMHUKBSA-N
Smiles Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O
InChI
InChI=1S/C19H20N4O.C7H8O3S.H2O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10;/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10);1H2/t14-;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30N4O5S
Molecular Weight 510.62
AlogP 2.59
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 72.94
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Poly [ADP-ribose] polymerase 2 inhibitor INHIBITOR PubMed FDA

Target Conservation

Protein: Poly [ADP-ribose] polymerase-1
Description: Poly [ADP-ribose] polymerase 1
Organism : Homo sapiens
P09874 ENSG00000143799
Protein: Poly [ADP-ribose] polymerase 2
Description: Poly [ADP-ribose] polymerase 2
Organism : Homo sapiens
Q9UGN5 ENSG00000129484

Cross References

Resources Reference
CAS NUMBER 1038915-73-9
ChEMBL CHEMBL3989922
FDA SRS 75KE12AY9U
PubChem 78357761
SureChEMBL SCHEMBL3740686
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