ID: ALA2268714

Max Phase: Preclinical

Molecular Formula: C16H14N4O2S

Molecular Weight: 326.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\Nc1nc2c(C)cccc2s1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C16H14N4O2S/c1-10-4-3-5-14-15(10)17-16(23-14)19-18-11(2)12-6-8-13(9-7-12)20(21)22/h3-9H,1-2H3,(H,17,19)/b18-11+

Standard InChI Key:  KFTZLJFVLMNTPF-WOJGMQOQSA-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: 326.38

Molecular Weight (Monoisotopic): 326.0837

AlogP: 4.35

#Rotatable Bonds: 4

Polar Surface Area: 80.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.18

CX Basic pKa: 4.51

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -2.32

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