3-(2-methoxyphenyl)-6-methylisoxazolo[5,4-d]pyrimidin-4(5H)-one

ID: ALA4778111

Chembl Id: CHEMBL4778111

PubChem CID: 135491345

Max Phase: Preclinical

Molecular Formula: C13H11N3O3

Molecular Weight: 257.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1noc2nc(C)[nH]c(=O)c12

Standard InChI:  InChI=1S/C13H11N3O3/c1-7-14-12(17)10-11(16-19-13(10)15-7)8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,15,17)

Standard InChI Key:  XCLPDGVIHJQQOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778111

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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: 257.25

Molecular Weight (Monoisotopic): 257.0800

AlogP: 1.90

#Rotatable Bonds: 2

Polar Surface Area: 81.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.74

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -1.19

References

1. Liu W,Yuan L,Wang S.  (2020)  Recent Progress in the Discovery of Antifungal Agents Targeting the Cell Wall.,  63  (21.0): [PMID:32692166] [10.1021/acs.jmedchem.0c00748]

Source

Source(1):

• Scientific Literature