| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641428
Max Phase: Preclinical
Molecular Formula: C22H22ClN3O4S
Molecular Weight: 459.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cc(Cl)c(C(=O)NC(=O)Nc2cc3ccccc3s2)cc1N1CCOCC1
Standard InChI: InChI=1S/C22H22ClN3O4S/c1-2-30-18-13-16(23)15(12-17(18)26-7-9-29-10-8-26)21(27)25-22(28)24-20-11-14-5-3-4-6-19(14)31-20/h3-6,11-13H,2,7-10H2,1H3,(H2,24,25,27,28)
Standard InChI Key: PGIMTMGNGANNLT-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled receptor 81 382 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 459.96 | Molecular Weight (Monoisotopic): 459.1020 | AlogP: 4.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.89 |
References
| 1. Davidsson Ö, Nilsson K, Brånalt J, Andersson T, Berggren K, Chen Y, Fjellström O, Gradén H, Gustafsson L, Hermansson NO, Jansen F, Johannesson P, Ohlsson B, Tyrchan C, Wellner A, Wellner E, Ölwegård-Halvarsson M.. (2020) Identification of novel GPR81 agonist lead series for target biology evaluation., 30 (4): [PMID:31932225] [10.1016/j.bmcl.2020.126953] |
Source
Source(1):