ID: ALA2268711

Max Phase: Preclinical

Molecular Formula: C16H13F2N3S

Molecular Weight: 317.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\Nc1nc2c(C)cccc2s1)c1c(F)cccc1F

Standard InChI:  InChI=1S/C16H13F2N3S/c1-9-5-3-8-13-15(9)19-16(22-13)21-20-10(2)14-11(17)6-4-7-12(14)18/h3-8H,1-2H3,(H,19,21)/b20-10+

Standard InChI Key:  ILORQMAGISTYLC-KEBDBYFISA-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: 317.36

Molecular Weight (Monoisotopic): 317.0798

AlogP: 4.72

#Rotatable Bonds: 3

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.81

CX Basic pKa: 3.19

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -2.09

References

1. Weng J, Tan C, Liu X.  (2012)  Synthesis and fungicidal activity of hydrazones containing 4-methylbenzo[d]thiazole moiety,  37  (2): [10.1584/jpestics.G11-41]

Source

Source(1):

• Scientific Literature