ID: ALA2268932

Max Phase: Preclinical

Molecular Formula: C15H15ClFN3O2S3

Molecular Weight: 419.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CSc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl

Standard InChI:  InChI=1S/C15H15ClFN3O2S3/c1-22-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(23)25-14/h6-7H,2-5,8H2,1H3/b18-14-

Standard InChI Key:  QKAKQVQVRZNCMP-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: 419.96

Molecular Weight (Monoisotopic): 418.9999

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 48.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.74

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -1.58

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