ID: ALA4747170
Chembl Id: CHEMBL4747170
PubChem CID: 162649872
Max Phase: Preclinical
Molecular Formula: C27H39NO3
Molecular Weight: 425.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(OC)c(O)c1
Standard InChI: InChI=1S/C27H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)28-24-21-22-26(31-2)25(29)23-24/h7-8,10-11,13-14,16-17,21-23,29H,3-6,9,12,15,18-20H2,1-2H3,(H,28,30)/b8-7-,11-10-,14-13-,17-16-
Standard InChI Key: HEIGZRMXMDQRNO-ZKWNWVNESA-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: 425.61 | Molecular Weight (Monoisotopic): 425.2930 | AlogP: 7.49 | #Rotatable Bonds: 16 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.65 | CX Basic pKa: ┄ | CX LogP: 7.56 | CX LogD: 7.56 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: 0.30 |
| 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] |
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