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

ID: ALA4798478

Chembl Id: CHEMBL4798478

PubChem CID: 153522660

Max Phase: Preclinical

Molecular Formula: C19H16BrN3O3

Molecular Weight: 414.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1cccc(Br)c1

Standard InChI:  InChI=1S/C19H16BrN3O3/c20-13-5-3-6-14(11-13)21-17(24)8-9-18(25)22-16-10-12-4-1-2-7-15(12)23-19(16)26/h1-9,11,16H,10H2,(H,21,24)(H,22,25)(H,23,26)/b9-8+

Standard InChI Key:  VRGQMNRPJOBSSU-CMDGGOBGSA-N

Alternative Forms

1. Parent:

   

   ALA4798478

   ---

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: 414.26

Molecular Weight (Monoisotopic): 413.0375

AlogP: 2.62

#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: 12.33

CX Basic pKa:

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.71

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