ID: ALA3221589
Chembl Id: CHEMBL3221589
PubChem CID: 10198511
Max Phase: Preclinical
Molecular Formula: C12H22O4
Molecular Weight: 230.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)OCC(=O)O
Standard InChI: InChI=1S/C12H22O4/c1-2-3-4-5-6-7-8-9-12(15)16-10-11(13)14/h2-10H2,1H3,(H,13,14)
Standard InChI Key: OEDYQXWQTVGDCG-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: 230.30 | Molecular Weight (Monoisotopic): 230.1518 | AlogP: 2.75 | #Rotatable Bonds: 10 |
| 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: 3.21 | CX LogD: -0.03 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.46 | Np Likeness Score: 0.30 |
| 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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