N1-(3,5-dimethylphenyl)-N4-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)fumaramide

ID: ALA4777425

Chembl Id: CHEMBL4777425

PubChem CID: 153522665

Max Phase: Preclinical

Molecular Formula: C21H21N3O3

Molecular Weight: 363.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(NC(=O)/C=C/C(=O)NC2Cc3ccccc3NC2=O)c1

Standard InChI:  InChI=1S/C21H21N3O3/c1-13-9-14(2)11-16(10-13)22-19(25)7-8-20(26)23-18-12-15-5-3-4-6-17(15)24-21(18)27/h3-11,18H,12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)/b8-7+

Standard InChI Key:  JIQAZRYUEUDPSK-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA4777425

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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: 363.42

Molecular Weight (Monoisotopic): 363.1583

AlogP: 2.48

#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: 12.68

CX Basic pKa:

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.60

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