N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-3-prop-2-ynoxy-naphthalene-2-carboxamide

ID: ALA5209355

Chembl Id: CHEMBL5209355

PubChem CID: 168296370

Max Phase: Preclinical

Molecular Formula: C20H15NO5

Molecular Weight: 349.34

Names and Identifiers

Canonical SMILES:  C#CCOc1cc2ccccc2cc1C(=O)NC1=CC(=O)C2OC2C1O

Standard InChI:  InChI=1S/C20H15NO5/c1-2-7-25-16-9-12-6-4-3-5-11(12)8-13(16)20(24)21-14-10-15(22)18-19(26-18)17(14)23/h1,3-6,8-10,17-19,23H,7H2,(H,21,24)

Standard InChI Key:  TUKQMKFZMROWIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5209355

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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: 349.34

Molecular Weight (Monoisotopic): 349.0950

AlogP: 1.18

#Rotatable Bonds: 4

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.47

CX Basic pKa: ┄

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: 0.18

References

1. Maksimovic I, Finkin-Groner E, Fukase Y, Zheng Q, Sun S, Michino M, Huggins DJ, Myers RW, David Y..  (2021)  Deglycase-activity oriented screening to identify DJ-1 inhibitors.,  12  (7.0): [PMID:34355187] [10.1039/D1MD00062D]

Source

Source(1):

• Scientific Literature