N-(3-((5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)amino)-3-oxopropyl)-3-nitrobenzamide

ID: ALA4517913

Chembl Id: CHEMBL4517913

PubChem CID: 155541175

Max Phase: Preclinical

Molecular Formula: C14H12FN5O5

Molecular Weight: 349.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(=O)[nH]cc1F

Standard InChI:  InChI=1S/C14H12FN5O5/c15-10-7-17-14(23)19-12(10)18-11(21)4-5-16-13(22)8-2-1-3-9(6-8)20(24)25/h1-3,6-7H,4-5H2,(H,16,22)(H2,17,18,19,21,23)

Standard InChI Key:  OMBSRYQHVJYRRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4517913

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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: 349.28

Molecular Weight (Monoisotopic): 349.0822

AlogP: 0.58

#Rotatable Bonds: 6

Polar Surface Area: 147.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.80

CX Basic pKa: ┄

CX LogP: -0.18

CX LogD: -0.31

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -1.83

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