ID: ALA57071

Max Phase: Preclinical

Molecular Formula: C18H24ClNO3

Molecular Weight: 337.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1

Standard InChI:  InChI=1S/C18H24ClNO3/c1-14-12-16(23-20-14)8-6-4-3-5-7-11-22-18-10-9-15(21-2)13-17(18)19/h9-10,12-13H,3-8,11H2,1-2H3

Standard InChI Key:  CBDIJKFIVWMZGE-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: 337.85

Molecular Weight (Monoisotopic): 337.1445

AlogP: 5.22

#Rotatable Bonds: 10

Polar Surface Area: 44.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.65

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: -1.07

References

1. Diana GD, McKinlay MA, Otto MJ, Akullian V, Oglesby C..  (1985)  [[(4,5-Dihydro-2-oxazolyl)phenoxy]alkyl]isoxazoles. Inhibitors of picornavirus uncoating.,  28  (12): [PMID:2999407] [10.1021/jm00150a025]

2. Diana GD, McKinlay MA, Brisson CJ, Zalay ES, Miralles JV, Salvador UJ..  (1985)  Isoxazoles with antipicornavirus activity.,  28  (6): [PMID:2989517] [10.1021/jm00383a010]

3. Egorova A, Ekins S, Schmidtke M, Makarov V..  (2019)  Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses.,  178  [PMID:31226653] [10.1016/j.ejmech.2019.06.008]

Source

Source(1):

• Scientific Literature