| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983736
Max Phase: Preclinical
Molecular Formula: C36H47ClN4O2
Molecular Weight: 603.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CC(C)(C)N2CCCCC2)C1=O)c1ccccc1
Standard InChI: InChI=1S/C36H47ClN4O2/c1-4-26(27-11-7-5-8-12-27)25-40-20-17-32(39-33(35(40)43)23-36(2,3)41-18-9-6-10-19-41)24-38-34(42)30-14-13-29-22-31(37)16-15-28(29)21-30/h5,7-8,11-16,21-22,26,32-33,39H,4,6,9-10,17-20,23-25H2,1-3H3,(H,38,42)/t26-,32-,33+/m1/s1
Standard InChI Key: UNIUHTXBGLCPAQ-DJBQJLJGSA-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: 603.25 | Molecular Weight (Monoisotopic): 602.3388 | AlogP: 6.63 | #Rotatable Bonds: 10 |
| Polar Surface Area: 64.68 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.54 | CX LogP: 6.00 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.27 | Np Likeness Score: -0.56 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):