ID: ALA3617200

Max Phase: Preclinical

Molecular Formula: C10H9N3O4

Molecular Weight: 235.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1

Standard InChI:  InChI=1S/C10H9N3O4/c1-5(14)11-6-2-3-7-8(4-6)12-10(16)13(17)9(7)15/h2-4,17H,1H3,(H,11,14)(H,12,16)

Standard InChI Key:  AINBDMJFHOKBDF-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: 235.20

Molecular Weight (Monoisotopic): 235.0593

AlogP: -0.11

#Rotatable Bonds: 1

Polar Surface Area: 104.19

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.30

CX Basic pKa:

CX LogP: 0.63

CX LogD: -1.29

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -0.96

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