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

ID: ALA4782072

Chembl Id: CHEMBL4782072

PubChem CID: 153522661

Max Phase: Preclinical

Molecular Formula: C20H19N3O3

Molecular Weight: 349.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)/C=C/C(=O)NC2Cc3ccccc3NC2=O)cc1

Standard InChI:  InChI=1S/C20H19N3O3/c1-13-6-8-15(9-7-13)21-18(24)10-11-19(25)22-17-12-14-4-2-3-5-16(14)23-20(17)26/h2-11,17H,12H2,1H3,(H,21,24)(H,22,25)(H,23,26)/b11-10+

Standard InChI Key:  BBPJXKXXDBBLHA-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA4782072

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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: 349.39

Molecular Weight (Monoisotopic): 349.1426

AlogP: 2.17

#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: 12.56

CX Basic pKa:

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.63

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