| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778235
Max Phase: Preclinical
Molecular Formula: C28H39N3O
Molecular Weight: 433.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc2[nH]ncc2c1
Standard InChI: InChI=1S/C28H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-25-20-21-27-26(22-25)24-30-31-27/h6-7,9-10,12-13,15-16,20-22,24H,2-5,8,11,14,17-19,23H2,1H3,(H,29,32)(H,30,31)/b7-6-,10-9-,13-12-,16-15-
Standard InChI Key: LKZQWKFZALMAFI-DOFZRALJSA-N
Associated Targets(non-human)
Vanilloid receptor 3290 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 433.64 | Molecular Weight (Monoisotopic): 433.3093 | AlogP: 7.32 | #Rotatable Bonds: 16 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 1.66 | CX LogP: 7.05 | CX LogD: 7.05 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: -0.26 |
References
| 1. Å Nilsson JL,Mallet C,Shionoya K,Blomgren A,Sundin AP,Grundemar L,Boudieu L,Blomqvist A,Eschalier A,Nilsson UJ,Zygmunt PM. (2021) Paracetamol analogues conjugated by FAAH induce TRPV1-mediated antinociception without causing acute liver toxicity., 213 [PMID:33257173] [10.1016/j.ejmech.2020.113042] |
Source
Source(1):