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ID: ALA3259980
Max Phase: Preclinical
Molecular Formula: C12H8N2OS
Molecular Weight: 228.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1nccs1)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C12H8N2OS/c15-11(12-13-5-6-16-12)9-7-14-10-4-2-1-3-8(9)10/h1-7,14H
Standard InChI Key: DFYPIVYFSGGXGT-UHFFFAOYSA-N
Associated Targets(Human)
Aryl hydrocarbon receptor 1071 Activities
Associated Targets(non-human)
Amorphotheca resinae 75 Activities
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Pichia membranifaciens 35 Activities
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Wickerhamomyces anomalus 305 Activities
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Saccharomyces cerevisiae 19171 Activities
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Rhodotorula glutinis 200 Activities
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Eremothecium coryli 20 Activities
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Mucor hiemalis 184 Activities
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Aspergillus clavatus 1299 Activities
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L929 3802 Activities
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Nocardia sp. 39 Activities
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Staphylococcus aureus 210822 Activities
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Mycolicibacterium diernhoferi 48 Activities
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Micrococcus luteus 7463 Activities
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Paenibacillus polymyxa 51 Activities
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Pseudomonas aeruginosa 123386 Activities
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Chromobacterium violaceum 349 Activities
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Escherichia coli 133304 Activities
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Schizosaccharomyces pombe 495 Activities
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Candida albicans 78123 Activities
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Debaryomyces hansenii 127 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 228.28 | Molecular Weight (Monoisotopic): 228.0357 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: 0.53 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.69 | Np Likeness Score: -0.62 |
References
| 1. Jansen R, Mohr KI, Bernecker S, Stadler M, Müller R.. (2014) Indothiazinone, an indolyl thiazolyl ketone from a novel myxobacterium belonging to the Sorangiineae., 77 (4): [PMID:24697522] [10.1021/np500144t] |
| 2. 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] |
Source
Source(1):