ID: ALA3616996

Max Phase: Preclinical

Molecular Formula: C15H15NO4

Molecular Weight: 273.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccccc1)NCc1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C15H15NO4/c17-13-7-6-11(8-14(13)18)9-16-15(19)10-20-12-4-2-1-3-5-12/h1-8,17-18H,9-10H2,(H,16,19)

Standard InChI Key:  XJHQGVZVXHUBPQ-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: 273.29

Molecular Weight (Monoisotopic): 273.1001

AlogP: 1.79

#Rotatable Bonds: 5

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.25

CX Basic pKa:

CX LogP: 1.83

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.77

References

1. Chapman TM, Gillen KJ, Wallace C, Lee MT, Bakrania P, Khurana P, Coombs PJ, Stennett L, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B..  (2015)  Catechols and 3-hydroxypyridones as inhibitors of the DNA repair complex ERCC1-XPF.,  25  (19): [PMID:26318993] [10.1016/j.bmcl.2015.08.031]

Source

Source(1):

• Scientific Literature