ID: ALA2397327
Max Phase: Preclinical
Molecular Formula: C15H27N3O2
Molecular Weight: 281.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCn1cc(CCC(=O)O)nn1
Standard InChI: InChI=1S/C15H27N3O2/c1-2-3-4-5-6-7-8-9-12-18-13-14(16-17-18)10-11-15(19)20/h13H,2-12H2,1H3,(H,19,20)
Standard InChI Key: IGXONSMWSXGMQI-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: 281.40 | Molecular Weight (Monoisotopic): 281.2103 | AlogP: 3.44 | #Rotatable Bonds: 12 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.87 | CX Basic pKa: 0.34 | CX LogP: 3.97 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -0.96 |
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):