ID: ALA2270029

Max Phase: Preclinical

Molecular Formula: C13H10F4N2OS

Molecular Weight: 318.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H10F4N2OS/c1-8-7-19(12(21-8)18-11(20)6-14)10-4-2-3-9(5-10)13(15,16)17/h2-5,7H,6H2,1H3/b18-12-

Standard InChI Key:  NEIDLOONWMZTDB-PDGQHHTCSA-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: 318.30

Molecular Weight (Monoisotopic): 318.0450

AlogP: 3.26

#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: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.98

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