| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279843
Max Phase: Preclinical
Molecular Formula: C17H30N6O4
Molecular Weight: 382.47
Associated Items:
Representations
Canonical SMILES: COc1nc(OC)nc(N(CC(=O)[C@@H](N)C(C)C)CC(=O)[C@@H](N)C(C)C)n1
Standard InChI: InChI=1S/C17H30N6O4/c1-9(2)13(18)11(24)7-23(8-12(25)14(19)10(3)4)15-20-16(26-5)22-17(21-15)27-6/h9-10,13-14H,7-8,18-19H2,1-6H3/t13-,14-/m0/s1
Standard InChI Key: XGMYPIXTNQJCKE-KBPBESRZSA-N
Associated Targets(non-human)
Leishmania aethiopica (127 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 382.47 | Molecular Weight (Monoisotopic): 382.2329 | AlogP: -0.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 146.55 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.91 | CX LogP: 2.36 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.42 |
References
| 1. Kapil S, Singh PK, Silakari O.. (2018) An update on small molecule strategies targeting leishmaniasis., 157 [PMID:30099256] [10.1016/j.ejmech.2018.08.012] |
Source
Source(1):