Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01XK04
UNII: 9QHX048FRV

Structure

InChI Key HWGQMRYQVZSGDQ-HZPDHXFCSA-N
Smile Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChI
InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14F2N6O
Molecular Weight 380.36
AlogP 2.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 88.49
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Poly [ADP-ribose] polymerase-1 inhibitor PubMed
Primary Target
poly(ADP-ribose) polymerase 1
poly(ADP-ribose) polymerase 2
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
3-3 1-7 - 1-1 91

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 3 D064129 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Small Cell Lung Carcinoma 2 D055752 ClinicalTrials
Triple Negative Breast Neoplasms 2 D064726 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Hemangiosarcoma 2 D006394 ClinicalTrials
Urinary Bladder Neoplasms 2 D001749 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Hereditary Breast and Ovarian Cancer Syndrome 2 D061325 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 1207456-01-6
ChEMBL CHEMBL3137320
DrugBank DB11760
DrugCentral 5300
FDA SRS 9QHX048FRV
Guide to Pharmacology 8313
PDB 2YQ
PubChem 135565082
SureChEMBL SCHEMBL2299348
ZINC ZINC000072318110