ID: ALA3221585
Chembl Id: CHEMBL3221585
Cas Number: 158752-39-7
PubChem CID: 9859940
Max Phase: Preclinical
Molecular Formula: C14H26O4
Molecular Weight: 258.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)OCC(=O)O
Standard InChI: InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-10-11-14(17)18-12-13(15)16/h2-12H2,1H3,(H,15,16)
Standard InChI Key: AQYOPPLRTQOFTR-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: 258.36 | Molecular Weight (Monoisotopic): 258.1831 | AlogP: 3.54 | #Rotatable Bonds: 12 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.85 | CX Basic pKa: ┄ | CX LogP: 4.10 | CX LogD: 0.86 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.43 | Np Likeness Score: 0.27 |
| 1. Cao F, Gamble AB, Kim H, Onagi H, Gresser MJ, Kerr J, Easton CJ. (2011) Potent and selective inhibitors of human peptidylglycine -amidating monooxygenase, 2 (8): [10.1039/C1MD00079A] |
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