2-(4-(benzyloxy)phenyl)-N-hydroxy-3-oxoisoindoline-4-carboxamide

ID: ALA5271173

Chembl Id: CHEMBL5271173

Max Phase: Preclinical

Molecular Formula: C22H18N2O4

Molecular Weight: 374.40

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cccc2c1C(=O)N(c1ccc(OCc3ccccc3)cc1)C2

Standard InChI:  InChI=1S/C22H18N2O4/c25-21(23-27)19-8-4-7-16-13-24(22(26)20(16)19)17-9-11-18(12-10-17)28-14-15-5-2-1-3-6-15/h1-12,27H,13-14H2,(H,23,25)

Standard InChI Key:  ASASKKAOUHEXPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271173

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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: 374.40

Molecular Weight (Monoisotopic): 374.1267

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 3.09

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.86

References

1. Cuffaro D, Ciccone L, Rossello A, Nuti E, Santamaria S..  (2022)  Targeting Aggrecanases for Osteoarthritis Therapy: From Zinc Chelation to Exosite Inhibition.,  65  (20.0): [PMID:36250680] [10.1021/acs.jmedchem.2c01177]

Source

Source(1):

• Scientific Literature