ID: ALA2397325
Max Phase: Preclinical
Molecular Formula: C13H26O5
Molecular Weight: 262.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOCCOCCCCCCCC(=O)O
Standard InChI: InChI=1S/C13H26O5/c1-16-9-10-18-12-11-17-8-6-4-2-3-5-7-13(14)15/h2-12H2,1H3,(H,14,15)
Standard InChI Key: AGSKIYCUDCEVNJ-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: 262.35 | Molecular Weight (Monoisotopic): 262.1780 | AlogP: 2.09 | #Rotatable Bonds: 14 |
| Polar Surface Area: 64.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.63 | CX Basic pKa: | CX LogP: 1.81 | CX LogD: -0.89 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -0.05 |
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):