N-(2-oxo-1,2-dihydropyrimidin-4-yl)-4-(phenylsulfonyl)butanamide

ID: ALA4520260

Chembl Id: CHEMBL4520260

PubChem CID: 155542274

Max Phase: Preclinical

Molecular Formula: C14H15N3O4S

Molecular Weight: 321.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCS(=O)(=O)c1ccccc1)Nc1cc[nH]c(=O)n1

Standard InChI:  InChI=1S/C14H15N3O4S/c18-13(16-12-8-9-15-14(19)17-12)7-4-10-22(20,21)11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H2,15,16,17,18,19)

Standard InChI Key:  VEAMEHIIDCYRJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4520260

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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: 321.36

Molecular Weight (Monoisotopic): 321.0783

AlogP: 0.96

#Rotatable Bonds: 6

Polar Surface Area: 108.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.47

CX Basic pKa: ┄

CX LogP: -0.11

CX LogD: -0.12

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -1.69

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