| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2430757
Max Phase: Preclinical
Molecular Formula: C20H23FN4O
Molecular Weight: 354.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)Cn1nc(-c2cccc(F)c2)c2ccccc21
Standard InChI: InChI=1S/C20H23FN4O/c1-24(2)12-6-11-22-19(26)14-25-18-10-4-3-9-17(18)20(23-25)15-7-5-8-16(21)13-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,26)
Standard InChI Key: XIFLODDZTOJMOK-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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: 354.43 | Molecular Weight (Monoisotopic): 354.1856 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 2.57 | CX LogD: 0.68 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.98 |
References
| 1. Gilbert IH.. (2013) Drug discovery for neglected diseases: molecular target-based and phenotypic approaches., 56 (20): [PMID:24015767] [10.1021/jm400362b] |
Source
Source(1):