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

ID: ALA4799602

Chembl Id: CHEMBL4799602

PubChem CID: 153522649

Max Phase: Preclinical

Molecular Formula: C19H16N4O5

Molecular Weight: 380.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C19H16N4O5/c24-17(20-13-5-3-6-14(11-13)23(27)28)8-9-18(25)21-16-10-12-4-1-2-7-15(12)22-19(16)26/h1-9,11,16H,10H2,(H,20,24)(H,21,25)(H,22,26)/b9-8+

Standard InChI Key:  GRGQQLLFJSTIEU-CMDGGOBGSA-N

Alternative Forms

1. Parent:

   

   ALA4799602

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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: 380.36

Molecular Weight (Monoisotopic): 380.1121

AlogP: 1.77

#Rotatable Bonds: 5

Polar Surface Area: 130.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.17

CX Basic pKa:

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -0.93

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