(2E)-2-[[5-[4-(hydroxymethyl)phenyl]-2-thienyl]methylene]indan-1-one

ID: ALA5276896

Chembl Id: CHEMBL5276896

Max Phase: Preclinical

Molecular Formula: C21H16O2S

Molecular Weight: 332.42

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(-c3ccc(CO)cc3)s2)Cc2ccccc21

Standard InChI:  InChI=1S/C21H16O2S/c22-13-14-5-7-15(8-6-14)20-10-9-18(24-20)12-17-11-16-3-1-2-4-19(16)21(17)23/h1-10,12,22H,11,13H2/b17-12+

Standard InChI Key:  LWEBLWPFYINVNF-SFQUDFHCSA-N

Alternative Forms

1. Parent:

   

   ALA5276896

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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: 332.42

Molecular Weight (Monoisotopic): 332.0871

AlogP: 4.73

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.47

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