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

ID: ALA4785288

Chembl Id: CHEMBL4785288

PubChem CID: 153522653

Max Phase: Preclinical

Molecular Formula: C20H19N3O4

Molecular Weight: 365.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=O)/C=C/C(=O)NC1Cc2ccccc2NC1=O

Standard InChI:  InChI=1S/C20H19N3O4/c1-27-17-9-5-4-8-15(17)21-18(24)10-11-19(25)22-16-12-13-6-2-3-7-14(13)23-20(16)26/h2-11,16H,12H2,1H3,(H,21,24)(H,22,25)(H,23,26)/b11-10+

Standard InChI Key:  UCYYWQPXFPHWOA-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA4785288

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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: 365.39

Molecular Weight (Monoisotopic): 365.1376

AlogP: 1.87

#Rotatable Bonds: 5

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -0.53

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