ID: ALA2268930

Max Phase: Preclinical

Molecular Formula: C15H13ClFN3OS2

Molecular Weight: 369.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl

Standard InChI:  InChI=1S/C15H13ClFN3OS2/c1-2-7-21-13-9-12(11(17)8-10(13)16)18-14-19-5-3-4-6-20(19)15(22)23-14/h1,8-9H,3-7H2/b18-14-

Standard InChI Key:  QORHTUCXBAALLL-JXAWBTAJSA-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: 369.87

Molecular Weight (Monoisotopic): 369.0173

AlogP: 3.91

#Rotatable Bonds: 3

Polar Surface Area: 31.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.56

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.75

References

1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones,  20  (1): [10.1584/jpestics.20.41]

Source

Source(1):

• Scientific Literature