| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204645
Max Phase: Preclinical
Molecular Formula: C23H26F2N4O
Molecular Weight: 412.48
Associated Items:
Representations
Canonical SMILES: Cn1c(NC(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)nc2ccccc21
Standard InChI: InChI=1S/C23H26F2N4O/c1-23(2,3)29-12-16(15-10-9-14(24)11-18(15)25)17(13-29)21(30)27-22-26-19-7-5-6-8-20(19)28(22)4/h5-11,16-17H,12-13H2,1-4H3,(H,26,27,30)/t16-,17+/m0/s1
Standard InChI Key: RHIMLWZUEQIUQV-DLBZAZTESA-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: 412.48 | Molecular Weight (Monoisotopic): 412.2075 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: 9.10 | CX LogP: 3.81 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.32 |
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):