N-(2-oxotetrahydrofuran-3-yl)-4-(phenylsulfonyl)butanamide

ID: ALA4586478

Chembl Id: CHEMBL4586478

PubChem CID: 155566780

Max Phase: Preclinical

Molecular Formula: C14H17NO5S

Molecular Weight: 311.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCS(=O)(=O)c1ccccc1)NC1CCOC1=O

Standard InChI:  InChI=1S/C14H17NO5S/c16-13(15-12-8-9-20-14(12)17)7-4-10-21(18,19)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)

Standard InChI Key:  IMWIYQHJNAXHKW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4586478

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 311.36

Molecular Weight (Monoisotopic): 311.0827

AlogP: 0.67

#Rotatable Bonds: 6

Polar Surface Area: 89.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.68

CX Basic pKa: ┄

CX LogP: 0.11

CX LogD: 0.11

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.21

References

1. Hossain MA, Sattenapally N, Parikh HI, Li W, Rumbaugh KP, German NA..  (2020)  Design, synthesis, and evaluation of compounds capable of reducing Pseudomonas aeruginosa virulence.,  185  [PMID:31706639] [10.1016/j.ejmech.2019.111800]

Source

Source(1):

• Scientific Literature