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ID: ALA4289187
Max Phase: Preclinical
Molecular Formula: C18H13N3O4S2
Molecular Weight: 399.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
Standard InChI: InChI=1S/C18H13N3O4S2/c1-11(22)19-13-8-6-12(7-9-13)17-20-21-18(25-17)26-15-10-27(23,24)16-5-3-2-4-14(15)16/h2-10H,1H3,(H,19,22)
Standard InChI Key: UKARRLOFZJBZKF-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: 399.45 | Molecular Weight (Monoisotopic): 399.0347 | AlogP: 3.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.54 |
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):