| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274184
Max Phase: Preclinical
Molecular Formula: C27H33N3O7
Molecular Weight: 395.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(COc2ccc3cc(OC)cc(NC(C)CCCN)c3n2)cc1.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C23H29N3O3.C4H4O4/c1-16(5-4-12-24)25-21-14-20(28-3)13-18-8-11-22(26-23(18)21)29-15-17-6-9-19(27-2)10-7-17;5-3(6)1-2-4(7)8/h6-11,13-14,16,25H,4-5,12,15,24H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InChI Key: DXIWNPJNTCKRKW-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: 395.50 | Molecular Weight (Monoisotopic): 395.2209 | AlogP: 4.37 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.63 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 3.65 | CX LogD: 1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.54 |
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):