ID: ALA1276230

Max Phase: Preclinical

Molecular Formula: C10H11N3S

Molecular Weight: 205.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=S)N/N=C/C=C/c1ccccc1

Standard InChI:  InChI=1S/C10H11N3S/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-8H,(H3,11,13,14)/b7-4+,12-8+

Standard InChI Key:  SHUQFXIRXYXNOZ-HCFISPQYSA-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: 205.29

Molecular Weight (Monoisotopic): 205.0674

AlogP: 1.52

#Rotatable Bonds: 3

Polar Surface Area: 50.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.72

CX Basic pKa: 3.30

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.45

Np Likeness Score: -1.23

References

1. Hernandes MZ, Rabello MM, Leite AC, Cardoso MV, Moreira DR, Brondani DJ, Simone CA, Reis LC, Souza MA, Pereira VR, Ferreira RS, McKerrow JH..  (2010)  Studies toward the structural optimization of novel thiazolylhydrazone-based potent antitrypanosomal agents.,  18  (22): [PMID:20961766] [10.1016/j.bmc.2010.09.056]

2. PubChem BioAssay data set, 

3. Aslam MA, Mahmood SU, Shahid M, Saeed A, Iqbal J..  (2011)  Synthesis, biological assay in vitro and molecular docking studies of new Schiff base derivatives as potential urease inhibitors.,  46  (11): [PMID:21981981] [10.1016/j.ejmech.2011.09.009]

4. 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]

5. Linciano P, Moraes CB, Alcantara LM, Franco CH, Pascoalino B, Freitas-Junior LH, Macedo S, Santarem N, Cordeiro-da-Silva A, Gul S, Witt G, Kuzikov M, Ellinger B, Ferrari S, Luciani R, Quotadamo A, Costantino L, Costi MP..  (2018)  Aryl thiosemicarbazones for the treatment of trypanosomatidic infections.,  146  [PMID:29407968] [10.1016/j.ejmech.2018.01.043]

6. Hałdys K, Latajka R..  (2019)  Thiosemicarbazones with tyrosinase inhibitory activity.,  10  (3): [PMID:31015905] [10.1039/C9MD00005D]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays