N-(2-(4-hydroxy-3-methoxybenzylidene)-3-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

ID: ALA4780848

Chembl Id: CHEMBL4780848

PubChem CID: 141532347

Max Phase: Preclinical

Molecular Formula: C19H17NO4

Molecular Weight: 323.35

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17NO4/c1-11(21)20-15-5-4-13-9-14(19(23)16(13)10-15)7-12-3-6-17(22)18(8-12)24-2/h3-8,10,22H,9H2,1-2H3,(H,20,21)/b14-7+

Standard InChI Key:  HHQBGSQNDYNDBD-VGOFMYFVSA-N

Alternative Forms

1. Parent:

   

   ALA4780848

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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: 323.35

Molecular Weight (Monoisotopic): 323.1158

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.20

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