ID: ALA5195299

Max Phase: Preclinical

Molecular Formula: C22H22N2O4

Molecular Weight: 378.43

Representations

Canonical SMILES:  COc1cc2ccn(C/C=C/C(=O)NCc3ccccc3)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C22H22N2O4/c1-27-19-13-17-10-12-24(22(26)18(17)14-20(19)28-2)11-6-9-21(25)23-15-16-7-4-3-5-8-16/h3-10,12-14H,11,15H2,1-2H3,(H,23,25)/b9-6+

Standard InChI Key:  OTYRMXHYDGZOQY-RMKNXTFCSA-N

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

Properties

Molecular Weight: 378.43

Molecular Weight (Monoisotopic): 378.1580

AlogP: 2.89

#Rotatable Bonds: 7

Polar Surface Area: 69.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.37

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