| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273113
Max Phase: Preclinical
Molecular Formula: C22H31N3O5
Molecular Weight: 301.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccnc2c(NC(C)CCCN)cc(OC)cc12.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C18H27N3O.C4H4O4/c1-4-6-14-8-10-20-18-16(14)11-15(22-3)12-17(18)21-13(2)7-5-9-19;5-3(6)1-2-4(7)8/h8,10-13,21H,4-7,9,19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: RSRVFDMQKUFXEH-WLHGVMLRSA-N
Associated Targets(non-human)
Plasmodium cynomolgi 553 Activities
Leishmania donovani 89745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 301.43 | Molecular Weight (Monoisotopic): 301.2154 | AlogP: 3.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.17 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 3.05 | CX LogD: 0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.12 |
References
| 1. Carroll FI, Berrang BD, Linn CP.. (1979) Synthesis of 4-alkyl and 4-(beta-alkylvinyl) derivatives of primaquine as potential antimalarials., 22 (11): [PMID:118257] [10.1021/jm00197a016] |
Source
Source(1):