(E)-2-(4-Hydroxy-3-methoxybenzylidene)-6-isopropoxy-2,3-dihydro-1H-inden-1-one

ID: ALA4745825

Chembl Id: CHEMBL4745825

PubChem CID: 141532344

Max Phase: Preclinical

Molecular Formula: C20H20O4

Molecular Weight: 324.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\Cc3ccc(OC(C)C)cc3C2=O)ccc1O

Standard InChI:  InChI=1S/C20H20O4/c1-12(2)24-16-6-5-14-10-15(20(22)17(14)11-16)8-13-4-7-18(21)19(9-13)23-3/h4-9,11-12,21H,10H2,1-3H3/b15-8+

Standard InChI Key:  OJMQQBBFGXKAER-OVCLIPMQSA-N

Alternative Forms

1. Parent:

   

   ALA4745825

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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: 324.38

Molecular Weight (Monoisotopic): 324.1362

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: 0.05

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