ID: ALA5289567

Max Phase: Preclinical

Molecular Formula: C14H10N2O3

Molecular Weight: 254.25

Representations

Canonical SMILES:  O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccco1

Standard InChI:  InChI=1S/C14H10N2O3/c17-13-12(9-11-7-4-8-19-11)14(18)16(15-13)10-5-2-1-3-6-10/h1-9H,(H,15,17)/b12-9-

Standard InChI Key:  KHURWRBJLNQVRP-XFXZXTDPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 254.25

Molecular Weight (Monoisotopic): 254.0691

AlogP: 1.74

#Rotatable Bonds: 2

Polar Surface Area: 62.55

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.93

CX Basic pKa:

CX LogP: 1.49

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -1.53

References

1. Goeckeler-Fried JL, Aldrin Denny R, Joshi D, Hill C, Larsen MB, Chiang AN, Frizzell RA, Wipf P, Sorscher EJ, Brodsky JL..  (2021)  Improved correction of F508del-CFTR biogenesis with a folding facilitator and an inhibitor of protein ubiquitination.,  48  [PMID:34246753] [10.1016/j.bmcl.2021.128243]

Source

Source(1):

• Scientific Literature