| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985613
Max Phase: Preclinical
Molecular Formula: C35H40N4O2
Molecular Weight: 548.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Standard InChI: InChI=1S/C35H40N4O2/c1-36-21-10-17-33-35(41)39(25-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28)22-20-31(38-33)24-37-34(40)30-19-18-26-11-8-9-16-29(26)23-30/h2-9,11-16,18-19,23,31-33,36,38H,10,17,20-22,24-25H2,1H3,(H,37,40)/t31-,33-/m0/s1
Standard InChI Key: FMQCPFGNUAWQSN-WEZIJMHWSA-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: 548.73 | Molecular Weight (Monoisotopic): 548.3151 | AlogP: 4.96 | #Rotatable Bonds: 11 |
| Polar Surface Area: 73.47 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.24 | CX LogP: 4.68 | CX LogD: 1.66 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -0.13 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):