Methyl-4-(5-((1,1-dioxidobenzo[b]thiophen-3-yl)thio)-1,3,4-oxadiazol-2-yl)benzoate

ID: ALA4277233

Chembl Id: CHEMBL4277233

PubChem CID: 145985880

Max Phase: Preclinical

Molecular Formula: C18H12N2O5S2

Molecular Weight: 400.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1

Standard InChI:  InChI=1S/C18H12N2O5S2/c1-24-17(21)12-8-6-11(7-9-12)16-19-20-18(25-16)26-14-10-27(22,23)15-5-3-2-4-13(14)15/h2-10H,1H3

Standard InChI Key:  SUCLUBGSIWHKOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4277233

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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

Calculated Properties

Molecular Weight: 400.44

Molecular Weight (Monoisotopic): 400.0188

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 99.36

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.19

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):

• Scientific Literature