| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985611
Max Phase: Preclinical
Molecular Formula: C31H39ClN4O2
Molecular Weight: 535.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CC(C)(C)N)C1=O)c1ccccc1
Standard InChI: InChI=1S/C31H39ClN4O2/c1-4-21(22-8-6-5-7-9-22)20-36-15-14-27(35-28(30(36)38)18-31(2,3)33)19-34-29(37)25-11-10-24-17-26(32)13-12-23(24)16-25/h5-13,16-17,21,27-28,35H,4,14-15,18-20,33H2,1-3H3,(H,34,37)/t21-,27-,28-/m1/s1
Standard InChI Key: JCQMVGHNRJRBCG-KPGYKUMBSA-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: 535.13 | Molecular Weight (Monoisotopic): 534.2762 | AlogP: 5.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.46 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.11 | CX LogP: 4.34 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -0.35 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):