ID: ALA5182929

Max Phase: Preclinical

Molecular Formula: C15H16N2O2

Molecular Weight: 256.30

Representations

Canonical SMILES:  O=C(CCn1ccccc1=O)NCc1ccccc1

Standard InChI:  InChI=1S/C15H16N2O2/c18-14(16-12-13-6-2-1-3-7-13)9-11-17-10-5-4-8-15(17)19/h1-8,10H,9,11-12H2,(H,16,18)

Standard InChI Key:  LQBXXGYUJLDSIH-UHFFFAOYSA-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: 256.30

Molecular Weight (Monoisotopic): 256.1212

AlogP: 1.55

#Rotatable Bonds: 5

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -1.71

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