2X-121

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 9X5A2QIA7C

Structure
InChI Key JLFSBHQQXIAQEC-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Poly [ADP-ribose] polymerase-1 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 1-12 - - 2.393-10.75
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -8.46--2.74

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Ovarian Neoplasms 2 D010051 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Cross References

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