ID: ALA2268708

Max Phase: Preclinical

Molecular Formula: C11H13N3S

Molecular Weight: 219.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=NNc1nc2c(C)cccc2s1

Standard InChI:  InChI=1S/C11H13N3S/c1-7(2)13-14-11-12-10-8(3)5-4-6-9(10)15-11/h4-6H,1-3H3,(H,12,14)

Standard InChI Key:  QVBFAWHLTFXLQC-UHFFFAOYSA-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: 219.31

Molecular Weight (Monoisotopic): 219.0830

AlogP: 3.41

#Rotatable Bonds: 2

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: 11.80

CX Basic pKa: 5.58

CX LogP: 3.56

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.62

Np Likeness Score: -2.36

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