| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3984103
Max Phase: Preclinical
Molecular Formula: C33H37N5O2S
Molecular Weight: 567.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCC[C@@H]1N[C@H](CNC(=O)c2csc(-c3ccccc3)n2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Standard InChI: InChI=1S/C33H37N5O2S/c34-19-10-17-29-33(40)38(22-28(24-11-4-1-5-12-24)25-13-6-2-7-14-25)20-18-27(36-29)21-35-31(39)30-23-41-32(37-30)26-15-8-3-9-16-26/h1-9,11-16,23,27-29,36H,10,17-22,34H2,(H,35,39)/t27-,29-/m0/s1
Standard InChI Key: WZRHDCPARKBLRT-YTMVLYRLSA-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: 567.76 | Molecular Weight (Monoisotopic): 567.2668 | AlogP: 4.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 100.35 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.90 | CX LogP: 4.32 | CX LogD: 1.61 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -0.53 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):