| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245217
Max Phase: Preclinical
Molecular Formula: C22H26F3N3O2S
Molecular Weight: 435.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1Sc1cccc(C(F)(F)F)c1.O
Standard InChI: InChI=1S/C22H24F3N3OS.H2O/c1-14(6-4-10-26)28-18-13-19(29-2)21(17-9-5-11-27-20(17)18)30-16-8-3-7-15(12-16)22(23,24)25;/h3,5,7-9,11-14,28H,4,6,10,26H2,1-2H3;1H2
Standard InChI Key: QSKKHPIPODKLRV-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: 435.51 | Molecular Weight (Monoisotopic): 435.1592 | AlogP: 5.95 | #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: 4.71 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -0.79 |
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):