| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3274185
Max Phase: Preclinical
Molecular Formula: C26H31N3O5S
Molecular Weight: 381.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2nc(SCc3ccccc3)ccc2c1.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C22H27N3OS.C4H4O4/c1-16(7-6-12-23)24-20-14-19(26-2)13-18-10-11-21(25-22(18)20)27-15-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-5,8-11,13-14,16,24H,6-7,12,15,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InChI Key: GTWAOEUFQOCMOX-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: 381.55 | Molecular Weight (Monoisotopic): 381.1875 | AlogP: 5.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 60.17 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 4.49 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.70 |
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):