ID: ALA286222
Chembl Id: CHEMBL286222
PubChem CID: 11956142
Max Phase: Preclinical
Molecular Formula: C21H30N4O
Molecular Weight: 354.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
Standard InChI: InChI=1S/C21H30N4O/c1-3-4-9-16-25-20(18-12-7-5-8-13-18)17(2)19(22-25)21(26)23-24-14-10-6-11-15-24/h5,7-8,12-13H,3-4,6,9-11,14-16H2,1-2H3,(H,23,26)
Standard InChI Key: DWBFQADAHYGPMY-UHFFFAOYSA-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: 354.50 | Molecular Weight (Monoisotopic): 354.2420 | AlogP: 4.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.31 | CX Basic pKa: 1.58 | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.15 |
| 1. Shim JY, Welsh WJ, Cartier E, Edwards JL, Howlett AC.. (2002) Molecular interaction of the antagonist N-(piperidin-1-yl)-5-(4-chlorophenyl)-1- (2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide with the CB1 cannabinoid receptor., 45 (7): [PMID:11906286] [10.1021/jm010267o] |
| 2. Liddle I, Glass M, Tyndall JDA, Vernall AJ.. (2022) Covalent cannabinoid receptor ligands - structural insight and selectivity challenges., 13 (5.0): [PMID:35694688] [10.1039/d2md00006g] |
Source(1):
