| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245215
Max Phase: Preclinical
Molecular Formula: C21H25Cl2N3O2S
Molecular Weight: 436.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1Sc1ccc(Cl)c(Cl)c1.O
Standard InChI: InChI=1S/C21H23Cl2N3OS.H2O/c1-13(5-3-9-24)26-18-12-19(27-2)21(15-6-4-10-25-20(15)18)28-14-7-8-16(22)17(23)11-14;/h4,6-8,10-13,26H,3,5,9,24H2,1-2H3;1H2
Standard InChI Key: YTCDPMYOZNSEJK-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: 436.41 | Molecular Weight (Monoisotopic): 435.0939 | AlogP: 6.24 | #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: 5.04 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -0.76 |
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):