ID: ALA2268709

Max Phase: Preclinical

Molecular Formula: C12H15N3S

Molecular Weight: 233.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H15N3S/c1-4-9(3)14-15-12-13-11-8(2)6-5-7-10(11)16-12/h5-7H,4H2,1-3H3,(H,13,15)/b14-9+

Standard InChI Key:  FVVQXUYQDXIVFB-NTEUORMPSA-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: 233.34

Molecular Weight (Monoisotopic): 233.0987

AlogP: 3.80

#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: 11.69

CX Basic pKa: 5.56

CX LogP: 4.26

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -2.30

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