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ID: ALA4288538
Max Phase: Preclinical
Molecular Formula: C16H9ClN2O3S2
Molecular Weight: 376.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S1(=O)C=C(Sc2nnc(-c3ccccc3Cl)o2)c2ccccc21
Standard InChI: InChI=1S/C16H9ClN2O3S2/c17-12-7-3-1-5-10(12)15-18-19-16(22-15)23-13-9-24(20,21)14-8-4-2-6-11(13)14/h1-9H
Standard InChI Key: BRKWENIVBVBFMR-UHFFFAOYSA-N
Associated Targets(Human)
IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase 1 (221 Activities)
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)
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: 376.85 | Molecular Weight (Monoisotopic): 375.9743 | AlogP: 4.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.55 |
References
| 1. 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):