ID: ALA5198329

Max Phase: Preclinical

Molecular Formula: C23H24N2O4

Molecular Weight: 392.46

Representations

Canonical SMILES:  COc1cc2ccn(C/C=C/C(=O)NCCc3ccccc3)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C23H24N2O4/c1-28-20-15-18-11-14-25(23(27)19(18)16-21(20)29-2)13-6-9-22(26)24-12-10-17-7-4-3-5-8-17/h3-9,11,14-16H,10,12-13H2,1-2H3,(H,24,26)/b9-6+

Standard InChI Key:  YSSDUBPHPZLGSB-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: 392.46

Molecular Weight (Monoisotopic): 392.1736

AlogP: 2.93

#Rotatable Bonds: 8

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: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.19

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