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ID: ALA4578324
Max Phase: Preclinical
Molecular Formula: C18H20N2
Molecular Weight: 264.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CCCCCC#CC#CC#CCCCCCCC#N
Standard InChI: InChI=1S/C18H20N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h5,7,9-16H2
Standard InChI Key: URGAWGKHURDNMC-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 264.37 | Molecular Weight (Monoisotopic): 264.1626 | AlogP: 3.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 47.58 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: 0.60 |
References
| 1. Sala S, Fromont J, Gomez O, Vuong D, Lacey E, Flematti GR.. (2019) Albanitriles A-G: Antiprotozoal Polyacetylene Nitriles from a Mycale Marine Sponge., 82 (12): [PMID:31833368] [10.1021/acs.jnatprod.9b00840] |
