ID: ALA306787

Max Phase: Preclinical

Molecular Formula: C19H17F2NO2S

Molecular Weight: 361.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(O)(c1cccc(OCc2ccc(F)c(F)c2)c1)c1nccs1

Standard InChI:  InChI=1S/C19H17F2NO2S/c1-2-19(23,18-22-8-9-25-18)14-4-3-5-15(11-14)24-12-13-6-7-16(20)17(21)10-13/h3-11,23H,2,12H2,1H3

Standard InChI Key:  JQMMFNNRUNQNQT-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: 361.41

Molecular Weight (Monoisotopic): 361.0948

AlogP: 4.65

#Rotatable Bonds: 6

Polar Surface Area: 42.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa: 1.70

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.36

References

1. Bird, Bruneau P, Crawley GC, Edwards MP, Foster SJ, Girodeau JM, Kingston JF, McMillan RM..  (1991)  (Methoxyalkyl)thiazoles: a new series of potent, selective, and orally active 5-lipoxygenase inhibitors displaying high enantioselectivity.,  34  (7): [PMID:1648621] [10.1021/jm00111a038]

Source

Source(1):

• Scientific Literature