ID: ALA2270021

Max Phase: Preclinical

Molecular Formula: C12H8F3N3S

Molecular Weight: 283.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H8F3N3S/c1-8-6-18(11(19-8)17-7-16)10-4-2-3-9(5-10)12(13,14)15/h2-6H,1H3/b17-11-

Standard InChI Key:  KLDRWSATMQTZMP-BOPFTXTBSA-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: 283.28

Molecular Weight (Monoisotopic): 283.0391

AlogP: 3.25

#Rotatable Bonds: 1

Polar Surface Area: 41.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.87

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