| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269729
Max Phase: Preclinical
Molecular Formula: C24H15ClN2O8
Molecular Weight: 494.84
Associated Items:
Representations
Canonical SMILES: O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)C1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C24H15ClN2O8/c25-14-5-1-13(2-6-14)21(29)19-20(12-3-7-15(8-4-12)27(34)35)26(23(31)22(19)30)16-9-10-18(28)17(11-16)24(32)33/h1-11,20,28,30H,(H,32,33)
Standard InChI Key: JNIFVXVQHFKKPJ-UHFFFAOYSA-N
Associated Targets(Human)
NR3C1 Tclin Glucocorticoid receptor (14987 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: 494.84 | Molecular Weight (Monoisotopic): 494.0517 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 158.28 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.60 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 0.70 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -1.11 |
References
| 1. Pallesen JS, Munier CC, Bosica F, Andrei SA, Edman K, Gunnarsson A, La Sala G, Putra OD, Srdanović S, Wilson AJ, Wissler L, Ottmann C, Perry MWD, O'Mahony G.. (2022) Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein-Protein Interaction., 65 (24.0): [PMID:36484727] [10.1021/acs.jmedchem.2c01635] |
Source
Source(1):