| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871994
Max Phase: Preclinical
Molecular Formula: C25H28N2O2S
Molecular Weight: 420.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccsc4)[C@@]2(C)C3)cc1
Standard InChI: InChI=1S/C25H28N2O2S/c1-24-14-17-15-26-27(20-7-9-21(29-3)10-8-20)22(17)13-18(24)5-4-6-23(24)25(2,28)19-11-12-30-16-19/h7-13,15-16,23,28H,4-6,14H2,1-3H3/t23-,24-,25-/m0/s1
Standard InChI Key: HOBAQIGXJTWJIG-SDHOMARFSA-N
Associated Targets(non-human)
Glucocorticoid receptor 1330 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: 420.58 | Molecular Weight (Monoisotopic): 420.1871 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 1.60 | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -0.16 |
References
| 1. Kennedy BJ, Lato AM, Fisch AR, Burke SJ, Kirkland JK, Prevatte CW, Dunlap LE, Smith RT, Vogiatzis KD, Collier JJ, Campagna SR.. (2021) Potent Anti-Inflammatory, Arylpyrazole-Based Glucocorticoid Receptor Agonists That Do Not Impair Insulin Secretion., 12 (10.0): [PMID:34676039] [10.1021/acsmedchemlett.1c00379] |
Source
Source(1):