ID: ALA2268713

Max Phase: Preclinical

Molecular Formula: C17H17N3S

Molecular Weight: 295.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\Nc1nc2c(C)cccc2s1)c1ccc(C)cc1

Standard InChI:  InChI=1S/C17H17N3S/c1-11-7-9-14(10-8-11)13(3)19-20-17-18-16-12(2)5-4-6-15(16)21-17/h4-10H,1-3H3,(H,18,20)/b19-13+

Standard InChI Key:  PSQZNZQXAZMOIP-CPNJWEJPSA-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: 295.41

Molecular Weight (Monoisotopic): 295.1143

AlogP: 4.75

#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: 11.64

CX Basic pKa: 5.53

CX LogP: 5.50

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -2.17

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