| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245214
Max Phase: Preclinical
Molecular Formula: C21H26ClN3O2S
Molecular Weight: 401.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1Sc1ccc(Cl)cc1.O
Standard InChI: InChI=1S/C21H24ClN3OS.H2O/c1-14(5-3-11-23)25-18-13-19(26-2)21(17-6-4-12-24-20(17)18)27-16-9-7-15(22)8-10-16;/h4,6-10,12-14,25H,3,5,11,23H2,1-2H3;1H2
Standard InChI Key: NHIKIOFYQULQAW-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: 401.96 | Molecular Weight (Monoisotopic): 401.1329 | AlogP: 5.59 | #Rotatable Bonds: 8 |
| 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: 4.44 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.72 |
References
| 1. Tanabe K, Chen EH, Verma BL, Saggiomo AJ, Nodiff EA.. (1978) Modifications of primiaquine as antimalarials. 2. 5-Phenylthio and 5-anilino derivatives of primaquine., 21 (1): [PMID:412967] [10.1021/jm00199a028] |
Source
Source(1):