| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205977
Max Phase: Preclinical
Molecular Formula: C28H30F2N2O
Molecular Weight: 448.56
Associated Items:
Representations
Canonical SMILES: CC(C)(C)N1C[C@@H](C(=O)Nc2ccccc2Cc2ccccc2)[C@H](c2ccc(F)cc2F)C1
Standard InChI: InChI=1S/C28H30F2N2O/c1-28(2,3)32-17-23(22-14-13-21(29)16-25(22)30)24(18-32)27(33)31-26-12-8-7-11-20(26)15-19-9-5-4-6-10-19/h4-14,16,23-24H,15,17-18H2,1-3H3,(H,31,33)/t23-,24+/m0/s1
Standard InChI Key: PLLUWJIOIBZYGJ-BJKOFHAPSA-N
Associated Targets(Human)
Melanocortin receptor 1 2696 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 448.56 | Molecular Weight (Monoisotopic): 448.2326 | AlogP: 6.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 8.96 | CX LogP: 6.34 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.09 |
References
| 1. Sato A, Imashiro R, Tsujishima H, Tanimoto K, Miyashiro M, Chiba H, Kondo M, Yamamoto Y.. (2022) Discovery of novel N-(1-benzyl-1H-imidazol-2-yl)amide derivatives as melanocortin 1 receptor agonists., 78 [PMID:36367494] [10.1016/j.bmcl.2022.129040] |
Source
Source(1):