3-((5-(4-Aminophenyl)-1,3,4-oxadiazol-2-yl)thio)benzo[b]thiophene-1,1-dioxide

ID: ALA4288794

Chembl Id: CHEMBL4288794

PubChem CID: 145990969

Max Phase: Preclinical

Molecular Formula: C16H11N3O3S2

Molecular Weight: 357.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1

Standard InChI:  InChI=1S/C16H11N3O3S2/c17-11-7-5-10(6-8-11)15-18-19-16(22-15)23-13-9-24(20,21)14-4-2-1-3-12(13)14/h1-9H,17H2

Standard InChI Key:  DGZYRDUXYPIKII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4288794

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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: 357.42

Molecular Weight (Monoisotopic): 357.0242

AlogP: 3.20

#Rotatable Bonds: 3

Polar Surface Area: 99.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.33

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.25

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