ID: ALA2268719

Max Phase: Preclinical

Molecular Formula: C13H17N3S

Molecular Weight: 247.37

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H17N3S/c1-8(2)10(4)15-16-13-14-12-9(3)6-5-7-11(12)17-13/h5-8H,1-4H3,(H,14,16)/b15-10+

Standard InChI Key:  USSSDGIHKDXNMQ-XNTDXEJSSA-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: 247.37

Molecular Weight (Monoisotopic): 247.1143

AlogP: 4.05

#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: 11.57

CX Basic pKa: 5.53

CX LogP: 4.80

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: -1.94

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