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

ID: ALA4285191

Chembl Id: CHEMBL4285191

PubChem CID: 145990385

Max Phase: Preclinical

Molecular Formula: C16H16N2O3S2

Molecular Weight: 348.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S1(=O)C=C(Sc2nnc(C3CCCCC3)o2)c2ccccc21

Standard InChI:  InChI=1S/C16H16N2O3S2/c19-23(20)10-13(12-8-4-5-9-14(12)23)22-16-18-17-15(21-16)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2

Standard InChI Key:  JEMFBNXWGQFGEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4285191

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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: 348.45

Molecular Weight (Monoisotopic): 348.0602

AlogP: 4.00

#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: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -1.22

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