| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5198290
Max Phase: Preclinical
Molecular Formula: C14H11N3O2S
Molecular Weight: 285.33
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
Standard InChI: InChI=1S/C14H11N3O2S/c1-15-13(19)11-7-20-14(17-11)12(18)9-6-16-10-5-3-2-4-8(9)10/h2-7,16H,1H3,(H,15,19)
Standard InChI Key: GOVAEEIQDCTMOG-UHFFFAOYSA-N
Associated Targets(Human)
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
NR1I2 Tchem Pregnane X receptor (6667 Activities)
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AR Tclin Androgen Receptor (11781 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ahr Aryl hydrocarbon receptor (104 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: | 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: 285.33 | Molecular Weight (Monoisotopic): 285.0572 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -0.90 |
References
| 1. Grycová A, Joo H, Maier V, Illés P, Vyhlídalová B, Poulíková K, Sládeková L, Nádvorník P, Vrzal R, Zemánková L, Pečinková P, Poruba M, Zapletalová I, Večeřa R, Anzenbacher P, Ehrmann J, Ondra P, Jung JW, Mani S, Dvořák Z.. (2022) Targeting the Aryl Hydrocarbon Receptor with Microbial Metabolite Mimics Alleviates Experimental Colitis in Mice., 65 (9.0): [PMID:35416668] [10.1021/acs.jmedchem.2c00208] |
| 2. Lin L, Dai Y, Xia Y.. (2022) An overview of aryl hydrocarbon receptor ligands in the Last two decades (2002-2022): A medicinal chemistry perspective., 244 [PMID:36274276] [10.1016/j.ejmech.2022.114845] |
Source
Source(1):