ID: ALA3617198

Max Phase: Preclinical

Molecular Formula: C12H13N3O3

Molecular Weight: 247.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c2cc(N3CCCC3)ccc2c(=O)n1O

Standard InChI:  InChI=1S/C12H13N3O3/c16-11-9-4-3-8(14-5-1-2-6-14)7-10(9)13-12(17)15(11)18/h3-4,7,18H,1-2,5-6H2,(H,13,17)

Standard InChI Key:  PBUOGWRHBIQCHZ-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: 247.25

Molecular Weight (Monoisotopic): 247.0957

AlogP: 0.53

#Rotatable Bonds: 1

Polar Surface Area: 78.33

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.32

CX Basic pKa: 2.61

CX LogP: 1.91

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -0.77

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