ID: ALA2270024

Max Phase: Preclinical

Molecular Formula: C15H15F3N2OS

Molecular Weight: 328.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/C(=O)C(C)C)s1

Standard InChI:  InChI=1S/C15H15F3N2OS/c1-9(2)13(21)19-14-20(8-10(3)22-14)12-6-4-5-11(7-12)15(16,17)18/h4-9H,1-3H3/b19-14-

Standard InChI Key:  ZUHUXIJJWZONAC-RGEXLXHISA-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: 328.36

Molecular Weight (Monoisotopic): 328.0857

AlogP: 3.95

#Rotatable Bonds: 2

Polar Surface Area: 34.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -1.80

References

1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S.  (2006)  Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—,  31  (3): [10.1584/jpestics.31.305]

Source

Source(1):

• Scientific Literature