| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089364
Max Phase: Preclinical
Molecular Formula: C19H29N3O
Molecular Weight: 315.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCNC(C)C)c2nccc(C)c2c1
Standard InChI: InChI=1S/C19H29N3O/c1-13(2)20-9-6-7-15(4)22-18-12-16(23-5)11-17-14(3)8-10-21-19(17)18/h8,10-13,15,20,22H,6-7,9H2,1-5H3
Standard InChI Key: KLAQASCBCFSTSS-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: 315.46 | Molecular Weight (Monoisotopic): 315.2311 | AlogP: 4.13 | #Rotatable Bonds: 8 |
| 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: 10.70 | CX LogP: 3.36 | CX LogD: 0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.40 |
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):