| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190475
Max Phase: Preclinical
Molecular Formula: C29H40N4O6S2
Molecular Weight: 604.79
Associated Items:
Representations
Canonical SMILES: CN1CCC(S(=O)(=O)N[C@@H](COCc2ccccc2)C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)CC1
Standard InChI: InChI=1S/C29H40N4O6S2/c1-31-16-12-24(13-17-31)41(37,38)30-26(21-39-20-23-8-4-3-5-9-23)28(34)32-18-14-29(15-19-32)22-33(40(2,35)36)27-11-7-6-10-25(27)29/h3-11,24,26,30H,12-22H2,1-2H3/t26-/m0/s1
Standard InChI Key: WSESQHONPXURFP-SANMLTNESA-N
Associated Targets(Human)
Ghrelin receptor 6229 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 604.79 | Molecular Weight (Monoisotopic): 604.2389 | AlogP: 1.93 | #Rotatable Bonds: 9 |
| Polar Surface Area: 116.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.60 | CX Basic pKa: 7.67 | CX LogP: 0.00 | CX LogD: -0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.47 | Np Likeness Score: -0.87 |
References
| 1. Bukhari SNA.. (2022) An insight into the multifunctional role of ghrelin and structure activity relationship studies of ghrelin receptor ligands with clinical trials., 235 [PMID:35344905] [10.1016/j.ejmech.2022.114308] |
Source
Source(1):