ID: ALA69450

Max Phase: Preclinical

Molecular Formula: C24H23NO2S

Molecular Weight: 389.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(O)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nc(C)cs1

Standard InChI:  InChI=1S/C24H23NO2S/c1-3-24(26,23-25-17(2)16-28-23)21-9-6-10-22(14-21)27-15-18-11-12-19-7-4-5-8-20(19)13-18/h4-14,16,26H,3,15H2,1-2H3

Standard InChI Key:  DQDPLVXAEUSMTM-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: 389.52

Molecular Weight (Monoisotopic): 389.1449

AlogP: 5.83

#Rotatable Bonds: 6

Polar Surface Area: 42.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.35

CX Basic pKa: 1.56

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -0.97

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