| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4877818
Max Phase: Preclinical
Molecular Formula: C20H19ClN4O3S
Molecular Weight: 430.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C#N
Standard InChI: InChI=1S/C20H19ClN4O3S/c1-20(2,3)13-5-8-15(9-6-13)29(26,27)19-17(12-22)25(24-23-19)16-11-14(21)7-10-18(16)28-4/h5-11H,1-4H3
Standard InChI Key: HJLVPAJNINYELC-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
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CXADR Tbio Coxsackievirus and adenovirus receptor (3 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 430.92 | Molecular Weight (Monoisotopic): 430.0866 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.85 |
References
| 1. Li Y, Lin W, Wright WC, Chai SC, Wu J, Chen T.. (2021) Building a Chemical Toolbox for Human Pregnane X Receptor Research: Discovery of Agonists, Inverse Agonists, and Antagonists Among Analogs Based on the Unique Chemical Scaffold of SPA70., 64 (3.0): [PMID:33497575] [10.1021/acs.jmedchem.0c02201] |
Source
Source(1):