ID: ALA4436849

Max Phase: Preclinical

Molecular Formula: C18H16N4OS

Molecular Weight: 336.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=S)N/N=C\c2ccnc3ccccc23)cc1

Standard InChI:  InChI=1S/C18H16N4OS/c1-23-15-8-6-14(7-9-15)21-18(24)22-20-12-13-10-11-19-17-5-3-2-4-16(13)17/h2-12H,1H3,(H2,21,22,24)/b20-12-

Standard InChI Key:  HTLYCVXCDJINOG-NDENLUEZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 336.42

Molecular Weight (Monoisotopic): 336.1045

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 58.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.40

CX Basic pKa: 3.72

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: -1.75

References

1. Ribeiro AG, Almeida SMV, de Oliveira JF, Souza TRCL, Santos KLD, Albuquerque APB, Nogueira MCBL, Carvalho Junior LB, Moura RO, da Silva AC, Pereira VRA, Castro MCAB, Lima MDCA..  (2019)  Novel 4-quinoline-thiosemicarbazone derivatives: Synthesis, antiproliferative activity, in vitro and in silico biomacromolecule interaction studies and topoisomerase inhibition.,  182  [PMID:31421632] [10.1016/j.ejmech.2019.111592]

Source

Source(1):

• Scientific Literature