ID: ALA2268710

Max Phase: Preclinical

Molecular Formula: C16H15N3S

Molecular Weight: 281.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\Nc1nc2c(C)cccc2s1)c1ccccc1

Standard InChI:  InChI=1S/C16H15N3S/c1-11-7-6-10-14-15(11)17-16(20-14)19-18-12(2)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,17,19)/b18-12+

Standard InChI Key:  GGDOEWHNQDCFGA-LDADJPATSA-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: 281.38

Molecular Weight (Monoisotopic): 281.0987

AlogP: 4.44

#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: 11.55

CX Basic pKa: 5.40

CX LogP: 4.98

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -2.11

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