| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875267
Max Phase: Preclinical
Molecular Formula: C24H26N2OS
Molecular Weight: 390.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccsc4)[C@@]2(C)C3)cc1
Standard InChI: InChI=1S/C24H26N2OS/c1-16-6-8-20(9-7-16)26-22-12-19-4-3-5-21(23(27)17-10-11-28-15-17)24(19,2)13-18(22)14-25-26/h6-12,14-15,21,23,27H,3-5,13H2,1-2H3/t21-,23+,24+/m1/s1
Standard InChI Key: NJDWQWKXBYRXJF-NHTMILBNSA-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: 390.55 | Molecular Weight (Monoisotopic): 390.1766 | AlogP: 5.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.95 | CX Basic pKa: 1.60 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.50 |
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):