ID: ALA5269590

Max Phase: Preclinical

Molecular Formula: C16H14N2O3

Molecular Weight: 282.30

Representations

Canonical SMILES:  CC(=O)N1c2ccccc2CCc2cc([N+](=O)[O-])ccc21

Standard InChI:  InChI=1S/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-10-14(18(20)21)8-9-16(13)17/h2-5,8-10H,6-7H2,1H3

Standard InChI Key:  OHXKNPBIWJQGAD-UHFFFAOYSA-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: 282.30

Molecular Weight (Monoisotopic): 282.1004

AlogP: 3.38

#Rotatable Bonds: 1

Polar Surface Area: 63.45

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -1.09

References

1. Riva V, Garbelli A, Brai A, Casiraghi F, Fazi R, Trivisani CI, Boccuto A, Saladini F, Vicenti I, Martelli F, Zazzi M, Giannecchini S, Dreassi E, Botta M, Maga G..  (2020)  Unique Domain for a Unique Target: Selective Inhibitors of Host Cell DDX3X to Fight Emerging Viruses.,  63  (17.0): [PMID:32787106] [10.1021/acs.jmedchem.0c01039]

Source

Source(1):

• Scientific Literature