| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984528
Max Phase: Preclinical
Molecular Formula: C33H39FN6O2
Molecular Weight: 570.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2cccc(F)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Standard InChI: InChI=1S/C33H39FN6O2/c34-27-14-7-9-24(21-27)16-17-31(41)38-22-28-18-20-40(32(42)30(39-28)15-8-19-37-33(35)36)23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-7,9-14,16-17,21,28-30,39H,8,15,18-20,22-23H2,(H,38,41)(H4,35,36,37)/b17-16+/t28-,30-/m0/s1
Standard InChI Key: OJRZJJIVURUHSC-AVYIKKKCSA-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: 570.71 | Molecular Weight (Monoisotopic): 570.3119 | AlogP: 3.61 | #Rotatable Bonds: 12 |
| Polar Surface Area: 123.34 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 12.01 | CX LogP: 3.57 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.10 | Np Likeness Score: -0.17 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):