4-(6,7-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-phenylbut-2-enamide

ID: ALA5207762

PubChem CID: 168295207

Max Phase: Preclinical

Molecular Formula: C21H20N2O4

Molecular Weight: 364.40

Names and Identifiers

Canonical SMILES:  COc1cc2ccn(C/C=C/C(=O)Nc3ccccc3)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C21H20N2O4/c1-26-18-13-15-10-12-23(21(25)17(15)14-19(18)27-2)11-6-9-20(24)22-16-7-4-3-5-8-16/h3-10,12-14H,11H2,1-2H3,(H,22,24)/b9-6+

Standard InChI Key:  JANOHAAHODFMQZ-RMKNXTFCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5207762

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.40

Molecular Weight (Monoisotopic): 364.1423

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.46

References

1. Ettari R, Iraci N, Di Chio C, Previti S, Danzè M, Zappalà M..  (2022)  Development of isoquinolinone derivatives as immunoproteasome inhibitors.,  55  [PMID:34838650] [10.1016/j.bmcl.2021.128478]

Source

Source(1):

• Scientific Literature