(2Z)-6-methoxy-2-[[1-phenyl-3-(2-thienyl)pyrazol-4-yl]methylene]benzofuran-3-one

ID: ALA5282052

Chembl Id: CHEMBL5282052

Max Phase: Preclinical

Molecular Formula: C23H16N2O3S

Molecular Weight: 400.46

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)O/C(=C\c1cn(-c3ccccc3)nc1-c1cccs1)C2=O

Standard InChI:  InChI=1S/C23H16N2O3S/c1-27-17-9-10-18-19(13-17)28-20(23(18)26)12-15-14-25(16-6-3-2-4-7-16)24-22(15)21-8-5-11-29-21/h2-14H,1H3/b20-12-

Standard InChI Key:  IOQIMQQIEXYXLE-NDENLUEZSA-N

Alternative Forms

1. Parent:

   

   ALA5282052

   ---

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: 400.46

Molecular Weight (Monoisotopic): 400.0882

AlogP: 5.23

#Rotatable Bonds: 4

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.62

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.59

References

1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R..  (2022)  Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives.,  65  (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150]

Source

Source(1):

• Scientific Literature