(2E)-5,6-dimethoxy-2-[[2-[2-(2-thienyl)ethoxy]phenyl]methylene]indan-1-one

ID: ALA5270306

Chembl Id: CHEMBL5270306

Max Phase: Preclinical

Molecular Formula: C24H22O4S

Molecular Weight: 406.50

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1OCCc1cccs1)C2

Standard InChI:  InChI=1S/C24H22O4S/c1-26-22-14-17-13-18(24(25)20(17)15-23(22)27-2)12-16-6-3-4-8-21(16)28-10-9-19-7-5-11-29-19/h3-8,11-12,14-15H,9-10,13H2,1-2H3/b18-12+

Standard InChI Key:  NALIFVUCAGHUQG-LDADJPATSA-N

Alternative Forms

1. Parent:

   

   ALA5270306

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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: 406.50

Molecular Weight (Monoisotopic): 406.1239

AlogP: 5.21

#Rotatable Bonds: 7

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.83

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