ID: ALA2268716

Max Phase: Preclinical

Molecular Formula: C17H17N3OS

Molecular Weight: 311.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1/C(C)=N/Nc1nc2c(C)cccc2s1

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

Standard InChI Key:  UZHJYSOPDZKFIJ-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: 10.94

CX Basic pKa: 4.79

CX LogP: 4.83

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.93

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