ID: ALA4243663
Chembl Id: CHEMBL4243663
PubChem CID: 145982799
Max Phase: Preclinical
Molecular Formula: C31H51F3N2O5Se
Molecular Weight: 553.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC[Se]C[C@H](N)C(=O)NCc1ccc(O)c(OC)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C29H50N2O3Se.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-35-24-26(30)29(33)31-23-25-19-20-27(32)28(22-25)34-2;3-2(4,5)1(6)7/h10-11,19-20,22,26,32H,3-9,12-18,21,23-24,30H2,1-2H3,(H,31,33);(H,6,7)/b11-10-;/t26-;/m0./s1
Standard InChI Key: AXNMSKUYWUWMQF-ZDAHPACKSA-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: 553.69 | Molecular Weight (Monoisotopic): 554.2987 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. 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] |
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