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ID: ALA4176498
Max Phase: Preclinical
Molecular Formula: C17H12N2O3S2
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
ID: ALA4176498
Max Phase: Preclinical
Molecular Formula: C17H12N2O3S2
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
Standard InChI: InChI=1S/C17H12N2O3S2/c1-11-6-8-12(9-7-11)16-18-19-17(22-16)23-14-10-24(20,21)15-5-3-2-4-13(14)15/h2-10H,1H3
Standard InChI Key: QNYTUOCUDVGRCR-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 356.43 | Molecular Weight (Monoisotopic): 356.0289 | AlogP: 3.92 | #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: 2.90 | CX LogD: 2.90 |
Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.41 |
1. Keri RS, Chand K, Budagumpi S, Balappa Somappa S, Patil SA, Nagaraja BM.. (2017) An overview of benzo[b]thiophene-based medicinal chemistry., 138 [PMID:28759875] [10.1016/j.ejmech.2017.07.038] |
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] |
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