| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4579387
Max Phase: Preclinical
Molecular Formula: C24H19N3O3
Molecular Weight: 397.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1
Standard InChI: InChI=1S/C24H19N3O3/c1-28-21-10-6-17(7-11-21)16-30-25-15-22-23(26-24-27(22)12-13-29-24)20-9-8-18-4-2-3-5-19(18)14-20/h2-15H,16H2,1H3/b25-15+
Standard InChI Key: MEPUCKXPTANYOU-MFKUBSTISA-N
Associated Targets(Human)
Nuclear receptor subfamily 1 group I member 3 655 Activities
HepG2 196354 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: 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: 397.43 | Molecular Weight (Monoisotopic): 397.1426 | AlogP: 5.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.32 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.77 |
References
| 1. Liang D, Li L, Lynch C, Diethelm-Varela B, Xia M, Xue F, Wang H.. (2019) DL5050, a Selective Agonist for the Human Constitutive Androstane Receptor., 10 (7): [PMID:31312405] [10.1021/acsmedchemlett.9b00079] |
Source
Source(1):