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

ID: ALA3343710

Chembl Id: CHEMBL3343710

PubChem CID: 118717259

Max Phase: Preclinical

Molecular Formula: C31H42N2O3

Molecular Weight: 490.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCCCCN4CCCCC4)cc3C2=O)cc1

Standard InChI:  InChI=1S/C31H42N2O3/c1-4-33(5-2)27-14-12-24(13-15-27)20-26-21-25-22-29(35-3)30(23-28(25)31(26)34)36-19-11-7-10-18-32-16-8-6-9-17-32/h12-15,20,22-23H,4-11,16-19,21H2,1-3H3/b26-20+

Standard InChI Key:  DFYDBTNUDKERKT-LHLOQNFPSA-N

Alternative Forms

1. Parent:

   

   ALA3343710

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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: 490.69

Molecular Weight (Monoisotopic): 490.3195

AlogP: 6.40

#Rotatable Bonds: 12

Polar Surface Area: 42.01

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.82

CX LogP: 6.29

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.64

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