ID: ALA2268717

Max Phase: Preclinical

Molecular Formula: C17H17N3OS

Molecular Weight: 311.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C(C)=N/Nc2nc3c(C)cccc3s2)cc1

Standard InChI:  InChI=1S/C17H17N3OS/c1-11-5-4-6-15-16(11)18-17(22-15)20-19-12(2)13-7-9-14(21-3)10-8-13/h4-10H,1-3H3,(H,18,20)/b19-12+

Standard InChI Key:  VONFPIJUZXXSBQ-XDHOZWIPSA-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: 311.41

Molecular Weight (Monoisotopic): 311.1092

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 46.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.66

CX Basic pKa: 5.31

CX LogP: 4.83

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.97

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