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

ID: ALA3343713

Chembl Id: CHEMBL3343713

PubChem CID: 118717262

Max Phase: Preclinical

Molecular Formula: C28H36N2O3

Molecular Weight: 448.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(C)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1

Standard InChI:  InChI=1S/C28H36N2O3/c1-4-12-29(2)24-10-8-21(9-11-24)17-23-18-22-19-26(32-3)27(20-25(22)28(23)31)33-16-15-30-13-6-5-7-14-30/h8-11,17,19-20H,4-7,12-16,18H2,1-3H3/b23-17+

Standard InChI Key:  NBYRKWCXRBPLLK-HAVVHWLPSA-N

Alternative Forms

1. Parent:

   

   ALA3343713

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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: 448.61

Molecular Weight (Monoisotopic): 448.2726

AlogP: 5.23

#Rotatable Bonds: 9

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.62

CX LogP: 5.43

CX LogD: 5.00

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.80

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