ID: ALA5268374

Max Phase: Preclinical

Molecular Formula: C13H20N2O2S

Molecular Weight: 268.38

Representations

Canonical SMILES:  CC1CC(C)CN(S(=O)(=O)c2ccc(N)cc2)C1

Standard InChI:  InChI=1S/C13H20N2O2S/c1-10-7-11(2)9-15(8-10)18(16,17)13-5-3-12(14)4-6-13/h3-6,10-11H,7-9,14H2,1-2H3

Standard InChI Key:  CRYNHMDLCOBJQA-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: 268.38

Molecular Weight (Monoisotopic): 268.1245

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.43

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.31

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