ID: ALA4165401

Max Phase: Preclinical

Molecular Formula: C14H13N3S

Molecular Weight: 255.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=S)N/N=C/c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C14H13N3S/c15-14(18)17-16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H,(H3,15,17,18)/b16-10+

Standard InChI Key:  ZGTAYOMAARHFLW-MHWRWJLKSA-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: 255.35

Molecular Weight (Monoisotopic): 255.0830

AlogP: 2.52

#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: 11.71

CX Basic pKa: 2.98

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.50

Np Likeness Score: -1.52

References

1. Song S, You A, Chen Z, Zhu G, Wen H, Song H, Yi W..  (2017)  Study on the design, synthesis and structure-activity relationships of new thiosemicarbazone compounds as tyrosinase inhibitors.,  139  [PMID:28865277] [10.1016/j.ejmech.2017.08.033]

2. 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]

Source

Source(1):

• Scientific Literature