TCMDC-143634

ID: ALA3431431

Chembl Id: CHEMBL3431431

PubChem CID: 10172478

Max Phase: Preclinical

Molecular Formula: C16H13N7O2S

Molecular Weight: 367.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1

Standard InChI:  InChI=1S/C16H13N7O2S/c17-26(24,25)12-5-3-11(4-6-12)21-16-18-9-7-14(22-16)13-10-20-23-15(13)2-1-8-19-23/h1-10H,(H2,17,24,25)(H,18,21,22)

Standard InChI Key:  QKNZQSYOXRAXPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431431

   4-[(4-Pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

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: 367.39

Molecular Weight (Monoisotopic): 367.0851

AlogP: 1.58

#Rotatable Bonds: 4

Polar Surface Area: 128.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.67

CX Basic pKa: 1.03

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.69

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]

Source

Source(1):

• GSK Kinetoplastid Screening