| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985127
Max Phase: Preclinical
Molecular Formula: C34H37FN4O2
Molecular Weight: 552.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(F)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Standard InChI: InChI=1S/C34H37FN4O2/c35-29-16-15-26-20-28(14-13-27(26)21-29)33(40)37-22-30-17-19-39(34(41)32(38-30)12-7-18-36)23-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-16,20-21,30-32,38H,7,12,17-19,22-23,36H2,(H,37,40)/t30-,32-/m0/s1
Standard InChI Key: SBIOEJXYDUVYQR-CDZUIXILSA-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: 552.69 | Molecular Weight (Monoisotopic): 552.2901 | AlogP: 4.84 | #Rotatable Bonds: 10 |
| 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: 4.39 | CX LogD: 1.67 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: -0.37 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):