(E)-5-methoxy-2-(4-(methylamino)benzylidene)-6-(2-(piperidin-1-yl)ethoxy)-2,3-dihydro-1H-inden-1-one

ID: ALA3343711

Chembl Id: CHEMBL3343711

PubChem CID: 118717260

Max Phase: Preclinical

Molecular Formula: C25H30N2O3

Molecular Weight: 406.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1

Standard InChI:  InChI=1S/C25H30N2O3/c1-26-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)28)30-13-12-27-10-4-3-5-11-27/h6-9,14,16-17,26H,3-5,10-13,15H2,1-2H3/b20-14+

Standard InChI Key:  ZRXXPDPCCMADTA-XSFVSMFZSA-N

Alternative Forms

1. Parent:

   

   ALA3343711

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.53

Molecular Weight (Monoisotopic): 406.2256

AlogP: 4.42

#Rotatable Bonds: 7

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.62

CX LogP: 3.92

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.44

References

1. Huang L, Miao H, Sun Y, Meng F, Li X..  (2014)  Discovery of indanone derivatives as multi-target-directed ligands against Alzheimer's disease.,  87  [PMID:25282266] [10.1016/j.ejmech.2014.09.081]

Source

Source(1):

• Scientific Literature