TCMDC-143636

ID: ALA3431433

Chembl Id: CHEMBL3431433

PubChem CID: 91800821

Max Phase: Preclinical

Molecular Formula: C19H14F3N7O

Molecular Weight: 413.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C19H14F3N7O/c1-11(30)26-16-5-4-12(9-14(16)19(20,21)22)27-18-23-8-6-15(28-18)13-10-25-29-17(13)3-2-7-24-29/h2-10H,1H3,(H,26,30)(H,23,27,28)

Standard InChI Key:  FKNQUDXYHMKGIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431433

   N-[4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]-2-(trifluoromethyl)phenyl]acetamide

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: 413.36

Molecular Weight (Monoisotopic): 413.1212

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 97.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.81

CX Basic pKa: 1.30

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.74

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