| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089365
Max Phase: Preclinical
Molecular Formula: C20H31N3O
Molecular Weight: 329.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCCNC(C)C)c2nccc(C)c2c1
Standard InChI: InChI=1S/C20H31N3O/c1-14(2)21-10-7-6-8-16(4)23-19-13-17(24-5)12-18-15(3)9-11-22-20(18)19/h9,11-14,16,21,23H,6-8,10H2,1-5H3
Standard InChI Key: LGBRZUSOZNJACC-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium cynomolgi 553 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: 329.49 | Molecular Weight (Monoisotopic): 329.2467 | AlogP: 4.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.18 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.71 | CX LogP: 3.81 | CX LogD: 0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.37 |
References
| 1. Rodrigues T, Prudêncio M, Moreira R, Mota MM, Lopes F.. (2012) Targeting the liver stage of malaria parasites: a yet unmet goal., 55 (3): [PMID:22122518] [10.1021/jm201095h] |
Source
Source(1):