| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877227
Max Phase: Preclinical
Molecular Formula: C21H26N2O
Molecular Weight: 322.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
Standard InChI: InChI=1S/C21H26N2O/c1-14-7-9-18(10-8-14)23-20-11-17-5-4-6-19(15(2)24)21(17,3)12-16(20)13-22-23/h7-11,13,15,19,24H,4-6,12H2,1-3H3/t15-,19+,21-/m0/s1
Standard InChI Key: NEEUNPHRBDQZAB-DLVCFXQMSA-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: 322.45 | Molecular Weight (Monoisotopic): 322.2045 | AlogP: 4.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.60 | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.89 | Np Likeness Score: 0.23 |
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):