| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986832
Max Phase: Preclinical
Molecular Formula: C43H50N8O4
Molecular Weight: 742.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(C(C[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCNC(=N)N)N1)c1ccc2ccccc2c1)[C@@H](Cc1cnc[nH]1)C(=O)O
Standard InChI: InChI=1S/C43H50N8O4/c1-29(52)51(40(42(54)55)25-36-26-46-28-48-36)39(34-19-18-30-11-8-9-16-33(30)23-34)24-35-20-22-50(41(53)38(49-35)17-10-21-47-43(44)45)27-37(31-12-4-2-5-13-31)32-14-6-3-7-15-32/h2-9,11-16,18-19,23,26,28,35,37-40,49H,10,17,20-22,24-25,27H2,1H3,(H,46,48)(H,54,55)(H4,44,45,47)/t35-,38-,39?,40-/m0/s1
Standard InChI Key: JDAAUNFUNFEDJO-LUTQMIDISA-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: 742.92 | Molecular Weight (Monoisotopic): 742.3955 | AlogP: 5.19 | #Rotatable Bonds: 16 |
| Polar Surface Area: 180.53 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 11.93 | CX LogP: 1.75 | CX LogD: 1.12 |
| Aromatic Rings: 5 | Heavy Atoms: 55 | QED Weighted: 0.05 | Np Likeness Score: 0.01 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):