| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983965
Max Phase: Preclinical
Molecular Formula: C33H40N4O2
Molecular Weight: 524.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN)N2)cc1
Standard InChI: InChI=1S/C33H40N4O2/c1-25-14-16-26(17-15-25)18-19-32(38)35-23-29-20-22-37(33(39)31(36-29)13-8-21-34)24-30(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-7,9-12,14-19,29-31,36H,8,13,20-24,34H2,1H3,(H,35,38)/b19-18+/t29-,31-/m0/s1
Standard InChI Key: RNJAIHODMDSNFG-KKLGXJKSSA-N
Associated Targets(Human)
Melanocortin receptor 5 4283 Activities
Molecule Features
| 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 |
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: 524.71 | Molecular Weight (Monoisotopic): 524.3151 | AlogP: 4.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 87.46 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.90 | CX LogP: 4.27 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -0.01 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):