ID: ALA3617202

Max Phase: Preclinical

Molecular Formula: C9H8N2O3

Molecular Weight: 192.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)n(O)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C9H8N2O3/c1-10-7-5-3-2-4-6(7)8(12)11(14)9(10)13/h2-5,14H,1H3

Standard InChI Key:  QCGCUWDHBCFTMF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 192.17

Molecular Weight (Monoisotopic): 192.0535

AlogP: -0.06

#Rotatable Bonds: 0

Polar Surface Area: 64.23

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.29

CX Basic pKa:

CX LogP: 0.61

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.59

Np Likeness Score: -0.65

References

1. Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B..  (2015)  N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF.,  25  (19): [PMID:26321360] [10.1016/j.bmcl.2015.08.024]

Source

Source(1):

• Scientific Literature