ID: ALA4525638
Chembl Id: CHEMBL4525638
Cas Number: 1646795-59-6
PubChem CID: 86289046
Max Phase: Preclinical
Molecular Formula: C22H39NO3
Molecular Weight: 365.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCC1OC(=O)/C1=C\CCCCC(N)=O
Standard InChI: InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(22(25)26-20)16-13-12-15-18-21(23)24/h16,20H,2-15,17-18H2,1H3,(H2,23,24)/b19-16-
Standard InChI Key: RJBBAPPWVJEOMC-MNDPQUGUSA-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: Unknown | 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: 365.56 | Molecular Weight (Monoisotopic): 365.2930 | AlogP: 5.59 | #Rotatable Bonds: 17 |
| Polar Surface Area: 69.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.21 | Np Likeness Score: 1.04 |
| 1. Ahonen TJ, Savinainen JR, Yli-Kauhaluoma J, Kalso E, Laitinen JT, Moreira VM.. (2018) Discovery of 12-Thiazole Abietanes as Selective Inhibitors of the Human Metabolic Serine Hydrolase hABHD16A., 9 (12): [PMID:30613338] [10.1021/acsmedchemlett.8b00442] |
Source(1):
