2X-121

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Synonyms
Status
Molecule Category Free-form
UNII 9X5A2QIA7C

Structure

InChI Key JLFSBHQQXIAQEC-UHFFFAOYSA-N
Smiles O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2
InChI
InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15N5O
Molecular Weight 317.35
AlogP 2.39
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 73.38
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Poly [ADP-ribose] polymerase 2 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 1-120 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-120 - - -

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
ChEMBL CHEMBL3644587
DrugBank DB16063
FDA SRS 9X5A2QIA7C
SureChEMBL SCHEMBL3886731
ZINC ZINC000059277233
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