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

ID: ALA4776624

Chembl Id: CHEMBL4776624

PubChem CID: 141532334

Max Phase: Preclinical

Molecular Formula: C21H21NO3

Molecular Weight: 335.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\Cc3ccc(N4CCCC4)cc3C2=O)ccc1O

Standard InChI:  InChI=1S/C21H21NO3/c1-25-20-11-14(4-7-19(20)23)10-16-12-15-5-6-17(13-18(15)21(16)24)22-8-2-3-9-22/h4-7,10-11,13,23H,2-3,8-9,12H2,1H3/b16-10+

Standard InChI Key:  NVQINGBIQLEIMK-MHWRWJLKSA-N

Alternative Forms

1. Parent:

   

   ALA4776624

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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: 335.40

Molecular Weight (Monoisotopic): 335.1521

AlogP: 3.82

#Rotatable Bonds: 3

Polar Surface Area: 49.77

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: 3.88

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.12

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