| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274182
Max Phase: Preclinical
Molecular Formula: C26H30ClN3O6
Molecular Weight: 399.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2nc(OCc3ccc(Cl)cc3)ccc2c1.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C22H26ClN3O2.C4H4O4/c1-15(4-3-11-24)25-20-13-19(27-2)12-17-7-10-21(26-22(17)20)28-14-16-5-8-18(23)9-6-16;5-3(6)1-2-4(7)8/h5-10,12-13,15,25H,3-4,11,14,24H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InChI Key: XFOLQCACNQISCG-BTJKTKAUSA-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: 399.92 | Molecular Weight (Monoisotopic): 399.1714 | AlogP: 5.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.40 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 4.41 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.76 |
References
| 1. Shetty RV, Wetter WP, Blanton CD.. (1977) Synthesis of 2-benzyloxy and 2-benzylthio analogues of primaquine as potential antimalarials., 20 (10): [PMID:409843] [10.1021/jm00220a025] |
Source
Source(1):