(E)-6-(Diethylamino)-2-(4-hydroxy-3-methoxybenzylidene)-2,3-dihydro-1H-inden-1-one

ID: ALA4748399

Chembl Id: CHEMBL4748399

PubChem CID: 141532341

Max Phase: Preclinical

Molecular Formula: C21H23NO3

Molecular Weight: 337.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2

Standard InChI:  InChI=1S/C21H23NO3/c1-4-22(5-2)17-8-7-15-12-16(21(24)18(15)13-17)10-14-6-9-19(23)20(11-14)25-3/h6-11,13,23H,4-5,12H2,1-3H3/b16-10+

Standard InChI Key:  IIIWABDJIQMXHU-MHWRWJLKSA-N

Alternative Forms

1. Parent:

   

   ALA4748399

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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: 337.42

Molecular Weight (Monoisotopic): 337.1678

AlogP: 4.07

#Rotatable Bonds: 5

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: 4.58

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.10

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