ID: ALA5268310

Max Phase: Preclinical

Molecular Formula: C12H15N3O

Molecular Weight: 217.27

Representations

Canonical SMILES:  COc1ccc(CN)cc1Cn1cccn1

Standard InChI:  InChI=1S/C12H15N3O/c1-16-12-4-3-10(8-13)7-11(12)9-15-6-2-5-14-15/h2-7H,8-9,13H2,1H3

Standard InChI Key:  JFFAOHPCMDBNOJ-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: 217.27

Molecular Weight (Monoisotopic): 217.1215

AlogP: 1.40

#Rotatable Bonds: 4

Polar Surface Area: 53.07

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.29

CX LogP: 1.09

CX LogD: -0.77

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -1.78

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