6-(azepan-1-yl)-2-(4-hydroxy-3-methoxybenzylidene)-2,3-dihydro-1H-inden-1-one

ID: ALA4748929

Chembl Id: CHEMBL4748929

PubChem CID: 141532345

Max Phase: Preclinical

Molecular Formula: C23H25NO3

Molecular Weight: 363.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\Cc3ccc(N4CCCCCC4)cc3C2=O)ccc1O

Standard InChI:  InChI=1S/C23H25NO3/c1-27-22-13-16(6-9-21(22)25)12-18-14-17-7-8-19(15-20(17)23(18)26)24-10-4-2-3-5-11-24/h6-9,12-13,15,25H,2-5,10-11,14H2,1H3/b18-12+

Standard InChI Key:  BGIYXYHWRYOHND-LDADJPATSA-N

Alternative Forms

1. Parent:

   

   ALA4748929

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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: 363.46

Molecular Weight (Monoisotopic): 363.1834

AlogP: 4.60

#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: 4.75

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -0.12

References

1. 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