| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4852446
Max Phase: Preclinical
Molecular Formula: C22H27N3O4S
Molecular Weight: 429.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1cc(OC)ccc1OC
Standard InChI: InChI=1S/C22H27N3O4S/c1-7-18-21(30(26,27)17-11-8-15(9-12-17)22(2,3)4)23-24-25(18)19-14-16(28-5)10-13-20(19)29-6/h8-14H,7H2,1-6H3
Standard InChI Key: XAVGTIZMWFMYNC-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)
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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: 429.54 | Molecular Weight (Monoisotopic): 429.1722 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.31 | 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: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.52 |
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):