| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983112
Max Phase: Preclinical
Molecular Formula: C36H41ClN4O3
Molecular Weight: 613.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)NC[C@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H](CC(=O)N2CCCCC2)N1
Standard InChI: InChI=1S/C36H41ClN4O3/c37-30-17-14-27(15-18-30)16-19-34(42)38-25-31-20-23-41(36(44)33(39-31)24-35(43)40-21-8-3-9-22-40)26-32(28-10-4-1-5-11-28)29-12-6-2-7-13-29/h1-2,4-7,10-19,31-33,39H,3,8-9,20-26H2,(H,38,42)/b19-16+/t31-,33-/m1/s1
Standard InChI Key: TZSKJJAVKBXXPQ-SLCSACMPSA-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: 613.20 | Molecular Weight (Monoisotopic): 612.2867 | AlogP: 5.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.63 | CX LogP: 4.79 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.31 | Np Likeness Score: -0.41 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):