ID: ALA489899

Max Phase: Preclinical

Molecular Formula: C17H14O2S3

Molecular Weight: 346.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ssc(=S)c2-c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C17H14O2S3/c1-18-13-7-3-11(4-8-13)15-16(21-22-17(15)20)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3

Standard InChI Key:  CLEJIKNYKPUJCS-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: 346.50

Molecular Weight (Monoisotopic): 346.0156

AlogP: 5.89

#Rotatable Bonds: 4

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.43

Np Likeness Score: -0.47

References

1. Scholz M, Ulbrich HK, Soehnlein O, Lindbom L, Mattern A, Dannhardt G..  (2009)  Diaryl-dithiolanes and -isothiazoles: COX-1/COX-2 and 5-LOX-inhibitory, *OH scavenging and anti-adhesive activities.,  17  (2): [PMID:19097798] [10.1016/j.bmc.2008.11.074]

2. Aparoy P, Kumar Reddy K, Kalangi SK, Chandramohan Reddy T, Reddanna P..  (2010)  Pharmacophore modeling and virtual screening for designing potential 5-lipoxygenase inhibitors.,  20  (3): [PMID:20045317] [10.1016/j.bmcl.2009.12.047]

Source

Source(1):

• Scientific Literature