TDR81591

ID: ALA2093753

Chembl Id: CHEMBL2093753

Cas Number: 891115-66-5

PubChem CID: 7532713

Max Phase: Preclinical

Molecular Formula: C22H16N6OS

Molecular Weight: 412.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TDR81591 | 891115-66-5|CHEMBL2093753|TDR81591|N-(3-(3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-2-(thiophen-2-yl)acetamide|N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-2-thiophen-2-ylacetamide|N-{3-[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl}-2-(thiophen-2-yl)acetamide|BDBM50595926|AKOS024654556|EN300-7442884|F2508-1144|Z3039087355

Canonical SMILES:  O=C(Cc1cccs1)Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1

Standard InChI:  InChI=1S/C22H16N6OS/c29-21(13-18-7-3-11-30-18)24-17-6-1-4-15(12-17)19-8-9-20-25-26-22(28(20)27-19)16-5-2-10-23-14-16/h1-12,14H,13H2,(H,24,29)

Standard InChI Key:  LCAMQADQTSRNRU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2093753

   N-(3-(3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-2-(thiophen-2-yl)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: 412.48

Molecular Weight (Monoisotopic): 412.1106

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 85.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.70

CX Basic pKa: 3.86

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -2.84

References

1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening,  [10.6019/CHEMBL2093137]

2. Raghuvanshi R, Bharate SB..  (2022)  Recent Developments in the Use of Kinase Inhibitors for Management of Viral Infections.,  65  (2.0): [PMID:33539089] [10.1021/acs.jmedchem.0c01467]

Source

Source(2):

• Scientific Literature
• WHO-TDR Malaria Screening