| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5316222
Max Phase: Preclinical
Molecular Formula: C21H26N4O4S
Molecular Weight: 430.53
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(-n2nnc(S(=O)(=O)Nc3ccc(C(C)(C)C)cc3)c2C)c1
Standard InChI: InChI=1S/C21H26N4O4S/c1-14-20(22-24-25(14)18-13-17(28-5)11-12-19(18)29-6)30(26,27)23-16-9-7-15(8-10-16)21(2,3)4/h7-13,23H,1-6H3
Standard InChI Key: HQOMOZQNGSURDN-UHFFFAOYSA-N
Associated Targets(Human)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 430.53 | Molecular Weight (Monoisotopic): 430.1675 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.34 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.52 | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.68 |
References
| 1. Li Y, Lin W, Chai SC, Wu J, Annu K, Chen T.. (2022) Design and Optimization of 1H-1,2,3-Triazole-4-carboxamides as Novel, Potent, and Selective Inverse Agonists and Antagonists of PXR., 65 (24.0): [PMID:36480704] [10.1021/acs.jmedchem.2c01640] |
Source
Source(1):