ID: ALA3276694
Chembl Id: CHEMBL3276694
PubChem CID: 516777
Max Phase: Preclinical
Molecular Formula: C18H29NO
Molecular Weight: 275.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCCCC1)C12CCCC3CC(CCC31)C2
Standard InChI: InChI=1S/C18H29NO/c20-17(19-15-6-2-1-3-7-15)18-10-4-5-14-11-13(12-18)8-9-16(14)18/h13-16H,1-12H2,(H,19,20)
Standard InChI Key: WTDPQLXMGYVKBU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 275.44 | Molecular Weight (Monoisotopic): 275.2249 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.27 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: 0.59 |
| 1. Aigami K, Inamoto Y, Takaishi N, Fujikura Y.. (1976) Biologically active polycycloalkanes. 2. Antiviral 4-homoisotwistane derivatives., 19 (4): [PMID:1263206] [10.1021/jm00226a018] |
Source(1):
