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ID: ALA2093822
Max Phase: Preclinical
Molecular Formula: C20H13F2N3OS
Molecular Weight: 381.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TDR82348
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(c1c(F)cccc1F)N(Cc1ccccn1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C20H13F2N3OS/c21-14-7-5-8-15(22)18(14)19(26)25(12-13-6-3-4-11-23-13)20-24-16-9-1-2-10-17(16)27-20/h1-11H,12H2
Standard InChI Key: QVCFHUOEIMONOQ-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: 381.41 | Molecular Weight (Monoisotopic): 381.0747 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.12 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -2.46 |
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] |
