ID: ALA18226
Chembl Id: CHEMBL18226
PubChem CID: 13535940
Max Phase: Preclinical
Molecular Formula: C21H33N3O2
Molecular Weight: 359.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12
Standard InChI: InChI=1S/C21H33N3O2/c1-5-6-7-13-26-21-18(25-4)14-17(24-16(3)9-8-11-22)20-19(21)15(2)10-12-23-20/h10,12,14,16,24H,5-9,11,13,22H2,1-4H3
Standard InChI Key: STXFMTGHJSFTHU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 359.51 | Molecular Weight (Monoisotopic): 359.2573 | AlogP: 4.66 | #Rotatable Bonds: 11 |
| Polar Surface Area: 69.40 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.20 | CX LogP: 3.77 | CX LogD: 1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: 0.01 |
| 1. Chen EH, Tanabe K, Saggiomo AJ, Nodiff EA.. (1987) Modifications of primaquine as antimalarials. 4. 5-Alkoxy derivatives of primaquine., 30 (7): [PMID:3599024] [10.1021/jm00390a012] |
| 2. Chatterjee S, Tanabe K, Nodiff EA.. (2014) In search of next generation antimalarials., 24 (17): [PMID:25113931] [10.1016/j.bmcl.2014.07.059] |
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