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

ID: ALA4751728

Chembl Id: CHEMBL4751728

PubChem CID: 162652821

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H15NO3/c1-21-16-7-10(2-5-15(16)19)6-12-8-11-3-4-13(18)9-14(11)17(12)20/h2-7,9,19H,8,18H2,1H3/b12-6+

Standard InChI Key:  WTZKCUCWDBIXFW-WUXMJOGZSA-N

Alternative Forms

1. Parent:

   

   ALA4751728

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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: 281.31

Molecular Weight (Monoisotopic): 281.1052

AlogP: 2.81

#Rotatable Bonds: 2

Polar Surface Area: 72.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: 3.11

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: 0.39

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