TCMDC-143589

ID: ALA3431396

Chembl Id: CHEMBL3431396

PubChem CID: 135414635

Max Phase: Preclinical

Molecular Formula: C19H13N3O2S

Molecular Weight: 347.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)c1cccs1

Standard InChI:  InChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23)

Standard InChI Key:  ZYFVSGVBEBJHCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431396

   ---

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

Calculated Properties

Molecular Weight: 347.40

Molecular Weight (Monoisotopic): 347.0728

AlogP: 3.90

#Rotatable Bonds: 3

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 4.61

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.82

References

1. Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin.. GSK Tres Cantos Anti-Kinetoplastid Screening (TCAKS) Data.,  [10.6019/CHEMBL3430912]

2. Damale MG, Pathan SK, Shinde DB, Patil RH, Arote RB, Sangshetti JN..  (2020)  Insights of tankyrases: A novel target for drug discovery.,  207  [PMID:32877803] [10.1016/j.ejmech.2020.112712]

Source

Source(2):

• Scientific Literature
• GSK Kinetoplastid Screening