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ID: ALA3416316
Max Phase: Preclinical
Molecular Formula: C15H9N3O3S2
Molecular Weight: 343.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
Standard InChI: InChI=1S/C15H9N3O3S2/c19-23(20)9-12(11-3-1-2-4-13(11)23)22-15-18-17-14(21-15)10-5-7-16-8-6-10/h1-9H
Standard InChI Key: NTKJKVXLFSXSDV-UHFFFAOYSA-N
Associated Targets(Human)
EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase 1 (221 Activities)
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IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
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HEK293 (82097 Activities)
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HepG2 (196354 Activities)
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Associated Targets(non-human)
RTT109 Histone acetyltransferase RTT109 (463 Activities)
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GCN5 Histone acetyltransferase GCN5 (89 Activities)
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Inosine-5'-monophosphate dehydrogenase (72 Activities)
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Candida albicans (78123 Activities)
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Cryptococcus neoformans (21258 Activities)
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Molecule Features
| Natural Product: No | 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: 343.39 | Molecular Weight (Monoisotopic): 343.0085 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.46 | CX LogP: 1.17 | CX LogD: 1.17 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.46 |
References
| 1. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA.. (2015) PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS., 58 (5): [PMID:25634295] [10.1021/jm5019093] |
| 2. Kummari LK, Butler MS, Furlong E, Blundell R, Nouwens A, Silva AB, Kappler U, Fraser JA, Kobe B, Cooper MA, Robertson AAB.. (2018) Antifungal benzo[b]thiophene 1,1-dioxide IMPDH inhibitors exhibit pan-assay interference (PAINS) profiles., 26 (20): [PMID:30322754] [10.1016/j.bmc.2018.09.004] |
Source
Source(1):