6-(4-methoxyphenyl)-5-methyl-3-phenyl-5,7a-dihydroisoxazolo[4,5-c]pyridin-4(3aH)-one

ID: ALA5090415

Chembl Id: CHEMBL5090415

PubChem CID: 166635034

Max Phase: Preclinical

Molecular Formula: C20H18N2O3

Molecular Weight: 334.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=CC3ON=C(c4ccccc4)C3C(=O)N2C)cc1

Standard InChI:  InChI=1S/C20H18N2O3/c1-22-16(13-8-10-15(24-2)11-9-13)12-17-18(20(22)23)19(21-25-17)14-6-4-3-5-7-14/h3-12,17-18H,1-2H3

Standard InChI Key:  FVPMPUUOFPPKQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5090415

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.38

Molecular Weight (Monoisotopic): 334.1317

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 51.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa: 2.59

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.15

References

1. Munoz-Tello P, Lin H, Khan P, de Vera IMS, Kamenecka TM, Kojetin DJ..  (2020)  Assessment of NR4A Ligands That Directly Bind and Modulate the Orphan Nuclear Receptor Nurr1.,  63  (24.0): [PMID:33289551] [10.1021/acs.jmedchem.0c00894]

Source

Source(1):

• Scientific Literature