ID: ALA2397321
Max Phase: Preclinical
Molecular Formula: C15H30O3
Molecular Weight: 258.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCOCCCCCC(=O)O
Standard InChI: InChI=1S/C15H30O3/c1-2-3-4-5-6-7-10-13-18-14-11-8-9-12-15(16)17/h2-14H2,1H3,(H,16,17)
Standard InChI Key: DDTKCMCZGKXLJJ-UHFFFAOYSA-N
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: 258.40 | Molecular Weight (Monoisotopic): 258.2195 | AlogP: 4.40 | #Rotatable Bonds: 14 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.63 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 1.87 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: 0.23 |
References
| 1. Marshall AJ, Lin JM, Grey A, Reid IR, Cornish J, Denny WA.. (2013) Long-chain triazolyl acids as inhibitors of osteoclastogenesis., 21 (14): [PMID:23726411] [10.1016/j.bmc.2013.05.013] |
Source
Source(1):