ID: ALA3589422

Max Phase: Preclinical

Molecular Formula: C10H13N3O2S

Molecular Weight: 239.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC/C=N/NC(N)=S)cc1

Standard InChI:  InChI=1S/C10H13N3O2S/c1-14-8-2-4-9(5-3-8)15-7-6-12-13-10(11)16/h2-6H,7H2,1H3,(H3,11,13,16)/b12-6+

Standard InChI Key:  DQQAZNBREIZBNP-WUXMJOGZSA-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: 239.30

Molecular Weight (Monoisotopic): 239.0728

AlogP: 0.89

#Rotatable Bonds: 5

Polar Surface Area: 68.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 1.60

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.45

Np Likeness Score: -1.11

References

1. da Silva JB, Navarro DM, da Silva AG, Santos GK, Dutra KA, Moreira DR, Ramos MN, Espíndola JW, de Oliveira AD, Brondani DJ, Leite AC, Hernandes MZ, Pereira VR, da Rocha LF, de Castro MC, de Oliveira BC, Lan Q, Merz KM..  (2015)  Thiosemicarbazones as Aedes aegypti larvicidal.,  100  [PMID:26087027] [10.1016/j.ejmech.2015.04.061]

Source

Source(1):

• Scientific Literature