ID: ALA2268718

Max Phase: Preclinical

Molecular Formula: C16H14BrN3S

Molecular Weight: 360.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H14BrN3S/c1-10-4-3-5-14-15(10)18-16(21-14)20-19-11(2)12-6-8-13(17)9-7-12/h3-9H,1-2H3,(H,18,20)/b19-11+

Standard InChI Key:  FEGCMLGLNZBTIX-YBFXNURJSA-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: 360.28

Molecular Weight (Monoisotopic): 359.0092

AlogP: 5.20

#Rotatable Bonds: 3

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.52

CX Basic pKa: 4.81

CX LogP: 5.75

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: -2.19

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