ID: ALA3589421

Max Phase: Preclinical

Molecular Formula: C8H7BrN4O2S

Molecular Weight: 303.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=S)N/N=C/c1ccc([N+](=O)[O-])c(Br)c1

Standard InChI:  InChI=1S/C8H7BrN4O2S/c9-6-3-5(4-11-12-8(10)16)1-2-7(6)13(14)15/h1-4H,(H3,10,12,16)/b11-4+

Standard InChI Key:  MKBNSPRQTNSDCI-NYYWCZLTSA-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: 303.14

Molecular Weight (Monoisotopic): 301.9473

AlogP: 1.52

#Rotatable Bonds: 3

Polar Surface Area: 93.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 0.80

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.38

Np Likeness Score: -2.16

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