ID: ALA1672682
Chembl Id: CHEMBL1672682
Cas Number: 18190-74-4
PubChem CID: 6436482
Max Phase: Preclinical
Molecular Formula: C24H47NO2
Molecular Weight: 381.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCO
Standard InChI: InChI=1S/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h9-10,26H,2-8,11-23H2,1H3,(H,25,27)/b10-9-
Standard InChI Key: UGYSMGXRWBTMRZ-KTKRTIGZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 381.65 | Molecular Weight (Monoisotopic): 381.3607 | AlogP: 6.69 | #Rotatable Bonds: 21 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.29 | CX LogD: 7.29 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.17 | Np Likeness Score: 0.32 |
| 1. Dang HT, Kang GJ, Yoo ES, Hong J, Choi JS, Kim HS, Chung HY, Jung JH.. (2011) Evaluation of endogenous fatty acid amides and their synthetic analogues as potential anti-inflammatory leads., 19 (4): [PMID:21257314] [10.1016/j.bmc.2010.12.046] |
| 2. Schiano Moriello A, López Chinarro S, Novo Fernández O, Eras J, Amodeo P, Canela-Garayoa R, Vitale RM, Di Marzo V, De Petrocellis L.. (2018) Elongation of the Hydrophobic Chain as a Molecular Switch: Discovery of Capsaicin Derivatives and Endogenous Lipids as Potent Transient Receptor Potential Vanilloid Channel 2 Antagonists., 61 (18): [PMID:30176215] [10.1021/acs.jmedchem.8b00734] |
| 3. Kim IH, Kanayama Y, Nishiwaki H, Sugahara T, Nishi K.. (2019) Structure-Activity Relationships of Fish Oil Derivatives with Antiallergic Activity in Vitro and in Vivo., 62 (21): [PMID:31618024] [10.1021/acs.jmedchem.9b00994] |
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