| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986407
Max Phase: Preclinical
Molecular Formula: C30H33F3N4O2
Molecular Weight: 538.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC[C@H]1N[C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Standard InChI: InChI=1S/C30H33F3N4O2/c31-30(32,33)24-13-11-23(12-14-24)28(38)35-19-25-16-18-37(29(39)27(36-25)15-17-34)20-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25-27,36H,15-20,34H2,(H,35,38)/t25-,27-/m1/s1
Standard InChI Key: CBFIYCZMOUVLSR-XNMGPUDCSA-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: 538.61 | Molecular Weight (Monoisotopic): 538.2556 | AlogP: 4.18 | #Rotatable Bonds: 9 |
| 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: 9.65 | CX LogP: 3.61 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -0.39 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):