ID: ALA215685

Max Phase: Preclinical

Molecular Formula: C14H12F2S3

Molecular Weight: 314.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(CSSSCc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C14H12F2S3/c15-13-5-1-11(2-6-13)9-17-19-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2

Standard InChI Key:  XCOWUOOCXCXCNS-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: 314.45

Molecular Weight (Monoisotopic): 314.0069

AlogP: 5.69

#Rotatable Bonds: 6

Polar Surface Area: 0.00

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: -0.28

References

1. An H, Zhu J, Wang X, Xu X..  (2006)  Synthesis and anti-tumor evaluation of new trisulfide derivatives.,  16  (18): [PMID:16828553] [10.1016/j.bmcl.2006.06.070]

2. Pan H, Gu L, Sun S, Chen Z, Zhou H, Zeng S, Jiang H..  (2013)  Metabolism of bis(4-fluorobenzyl)trisulfide and its formation of hemoglobin adduct in rat erythrocytes.,  41  (5): [PMID:23439662] [10.1124/dmd.112.048801]

Source

Source(1):

• Scientific Literature