| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2087282
Max Phase: Preclinical
Molecular Formula: C28H25NO3
Molecular Weight: 423.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccc(N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C28H25NO3/c30-28(31)19-22-11-15-25(16-12-22)29(20-23-7-3-1-4-8-23)21-24-13-17-27(18-14-24)32-26-9-5-2-6-10-26/h1-18H,19-21H2,(H,30,31)
Standard InChI Key: WYJPFZREOPVNMP-UHFFFAOYSA-N
Associated Targets(Human)
Glucocorticoid receptor 14987 Activities
Associated Targets(non-human)
Glucocorticoid receptor 1330 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 423.51 | Molecular Weight (Monoisotopic): 423.1834 | AlogP: 6.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.77 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.31 | CX Basic pKa: 2.54 | CX LogP: 6.47 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -0.55 |
References
| 1. Shah K, Patel D, Jadav P, Sheikh M, Sairam KV, Joharapurkar A, Jain MR, Bahekar R.. (2012) Discovery of liver selective non-steroidal glucocorticoid receptor antagonist as novel antidiabetic agents., 22 (18): [PMID:22917520] [10.1016/j.bmcl.2012.07.078] |
Source
Source(1):