(E)-2-(4-hydroxy-3-methoxybenzylidene)-2,3-dihydro-1H-inden-1-one

ID: ALA4761197

Chembl Id: CHEMBL4761197

PubChem CID: 6280977

Max Phase: Preclinical

Molecular Formula: C17H14O3

Molecular Weight: 266.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\Cc3ccccc3C2=O)ccc1O

Standard InChI:  InChI=1S/C17H14O3/c1-20-16-9-11(6-7-15(16)18)8-13-10-12-4-2-3-5-14(12)17(13)19/h2-9,18H,10H2,1H3/b13-8+

Standard InChI Key:  QNLJZHBIIUWWIF-MDWZMJQESA-N

Alternative Forms

1. Parent:

   

   ALA4761197

   (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one

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: 266.30

Molecular Weight (Monoisotopic): 266.0943

AlogP: 3.22

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: 0.29

References

1. Huo PC,Hu Q,Shu S,Zhou QH,He RJ,Hou J,Guan XQ,Tu DZ,Hou XD,Liu P,Zhang N,Liu ZG,Ge GB.  (2021)  Design, synthesis and biological evaluation of novel chalcone-like compounds as potent and reversible pancreatic lipase inhibitors.,  29  [PMID:33214035] [10.1016/j.bmc.2020.115853]

2. Huo PC,Guan XQ,Liu P,Song YQ,Sun MR,He RJ,Zou LW,Xue LJ,Shi JH,Zhang N,Liu ZG,Ge GB.  (2021)  Design, synthesis and biological evaluation of indanone-chalcone hybrids as potent and selective hCES2A inhibitors.,  209  [PMID:33007602] [10.1016/j.ejmech.2020.112856]

Source

Source(1):

• Scientific Literature