2-(1,1-Dioxo-1H-1lambda6-benzo[b]thiophen-3-ylsulfanyl)-5-p-tolyl-[1,3,4]oxadiazole

Names and Identifiers

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

Parent:

ALA4176498
2-[(1,1-Dioxido-1-benzothiophen-3-yl)sulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase 1 (221 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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Mycobacterium tuberculosis (203094 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Inosine-5'-monophosphate dehydrogenase (72 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cryptococcus neoformans (21258 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

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: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
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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