| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986205
Max Phase: Preclinical
Molecular Formula: C31H38N6O2
Molecular Weight: 526.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)c2ccccc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Standard InChI: InChI=1S/C31H38N6O2/c32-31(33)34-19-10-17-28-30(39)37(20-18-26(36-28)21-35-29(38)25-15-8-3-9-16-25)22-27(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-9,11-16,26-28,36H,10,17-22H2,(H,35,38)(H4,32,33,34)/t26-,28-/m0/s1
Standard InChI Key: WBKKFYBGSRVUDI-XCZPVHLTSA-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: 526.69 | Molecular Weight (Monoisotopic): 526.3056 | AlogP: 3.07 | #Rotatable Bonds: 11 |
| 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: 2.92 | CX LogD: 0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -0.06 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):