The store will not work correctly when cookies are disabled.
ID: ALA2093744
Max Phase: Preclinical
Molecular Formula: C17H17N3O
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TDR81369
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C17H17N3O/c1-11(2)12-7-9-13(10-8-12)18-17(21)16-14-5-3-4-6-15(14)19-20-16/h3-11H,1-2H3,(H,18,21)(H,19,20)
Standard InChI Key: STLXNISHRBDJDK-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 279.34 | Molecular Weight (Monoisotopic): 279.1372 | AlogP: 3.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.62 |
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] |
