N1-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-N4-phenylfumaramide

ID: ALA4782866

Chembl Id: CHEMBL4782866

PubChem CID: 153522657

Max Phase: Preclinical

Molecular Formula: C19H17N3O3

Molecular Weight: 335.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccccc1

Standard InChI:  InChI=1S/C19H17N3O3/c23-17(20-14-7-2-1-3-8-14)10-11-18(24)21-16-12-13-6-4-5-9-15(13)22-19(16)25/h1-11,16H,12H2,(H,20,23)(H,21,24)(H,22,25)/b11-10+

Standard InChI Key:  GXGHSRBCXRENPJ-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA4782866

   ---

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: 335.36

Molecular Weight (Monoisotopic): 335.1270

AlogP: 1.86

#Rotatable Bonds: 4

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.59

CX Basic pKa:

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -0.51

References

1. Li B,Shen Y,Wu H,Wu X,Yuan L,Ji Q.  (2020)  Design, synthesis and biological evaluation of novel 3,4-dihydro-2(1H)-quinolinone derivatives as potential chitin synthase inhibitors and antifungal agents.,  195  [PMID:32283299] [10.1016/j.ejmech.2020.112278]

Source

Source(1):

• Scientific Literature