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

ID: ALA4798641

Chembl Id: CHEMBL4798641

PubChem CID: 153522663

Max Phase: Preclinical

Molecular Formula: C19H15F2N3O3

Molecular Weight: 371.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C19H15F2N3O3/c20-13-6-5-12(10-14(13)21)22-17(25)7-8-18(26)23-16-9-11-3-1-2-4-15(11)24-19(16)27/h1-8,10,16H,9H2,(H,22,25)(H,23,26)(H,24,27)/b8-7+

Standard InChI Key:  QKABFTCCJPDSSI-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA4798641

   ---

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: 371.34

Molecular Weight (Monoisotopic): 371.1081

AlogP: 2.14

#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: 12.08

CX Basic pKa:

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.08

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