ID: ALA2268720

Max Phase: Preclinical

Molecular Formula: C13H15N3S

Molecular Weight: 245.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2sc(NN=C3CCCC3)nc12

Standard InChI:  InChI=1S/C13H15N3S/c1-9-5-4-8-11-12(9)14-13(17-11)16-15-10-6-2-3-7-10/h4-5,8H,2-3,6-7H2,1H3,(H,14,16)

Standard InChI Key:  DWHLEHJAUCQTAG-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: 245.35

Molecular Weight (Monoisotopic): 245.0987

AlogP: 3.95

#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: 11.53

CX Basic pKa: 5.39

CX LogP: 4.50

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -2.22

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