| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089361
Max Phase: Preclinical
Molecular Formula: C15H22N4O
Molecular Weight: 274.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2nc(N)ccc2c1
Standard InChI: InChI=1S/C15H22N4O/c1-10(4-3-7-16)18-13-9-12(20-2)8-11-5-6-14(17)19-15(11)13/h5-6,8-10,18H,3-4,7,16H2,1-2H3,(H2,17,19)
Standard InChI Key: HVYLUJBEMNWLMW-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: 274.37 | Molecular Weight (Monoisotopic): 274.1794 | AlogP: 2.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.19 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 1.41 | CX LogD: -1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: 0.07 |
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):