Ethyl 3-(2-(4-chlorobenzylidene)hydrazinyl)-2-(isoquinolin-2(1H)-yl)-3-oxopropanoate

ID: ALA3415440

Chembl Id: CHEMBL3415440

PubChem CID: 118733254

Max Phase: Preclinical

Molecular Formula: C22H24N2O3

Molecular Weight: 364.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C(C(=O)NCCc1ccccc1)N1C=Cc2ccccc2C1

Standard InChI:  InChI=1S/C22H24N2O3/c1-2-27-22(26)20(21(25)23-14-12-17-8-4-3-5-9-17)24-15-13-18-10-6-7-11-19(18)16-24/h3-11,13,15,20H,2,12,14,16H2,1H3,(H,23,25)

Standard InChI Key:  SCNZCKSGTXMFEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3415440

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.45

Molecular Weight (Monoisotopic): 364.1787

AlogP: 2.76

#Rotatable Bonds: 7

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.23

References

1. Abd El-Gaber MK, Hassan HY, Mahfouz NM, Farag HH, Bekhit AA..  (2015)  Synthesis, biological investigation and molecular docking study of N-malonyl-1,2-dihydroisoquinoline derivatives as brain specific and shelf-stable MAO inhibitors.,  93  [PMID:25732770] [10.1016/j.ejmech.2015.02.039]

Source

Source(1):

• Scientific Literature