| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576432
Max Phase: Preclinical
Molecular Formula: C23H17N3O2
Molecular Weight: 367.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C(=N/OCc1ccccc1)\c1c(-c2ccc3ccccc3c2)nc2occn12
Standard InChI: InChI=1S/C23H17N3O2/c1-2-6-17(7-3-1)16-28-24-15-21-22(25-23-26(21)12-13-27-23)20-11-10-18-8-4-5-9-19(18)14-20/h1-15H,16H2/b24-15+
Standard InChI Key: SVQBGUVLKWLPPT-BUVRLJJBSA-N
Associated Targets(Human)
Nuclear receptor subfamily 1 group I member 3 655 Activities
Pregnane X receptor 6667 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 367.41 | Molecular Weight (Monoisotopic): 367.1321 | AlogP: 5.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: -0.79 |
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):