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

ID: ALA3343709

Chembl Id: CHEMBL3343709

PubChem CID: 118717258

Max Phase: Preclinical

Molecular Formula: C29H38N2O3

Molecular Weight: 462.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(OCCCN4CCCCC4)cc3C2=O)cc1

Standard InChI:  InChI=1S/C29H38N2O3/c1-4-31(5-2)25-12-10-22(11-13-25)18-24-19-23-20-27(33-3)28(21-26(23)29(24)32)34-17-9-16-30-14-7-6-8-15-30/h10-13,18,20-21H,4-9,14-17,19H2,1-3H3/b24-18+

Standard InChI Key:  XSHHSMMZQLGNLB-HKOYGPOVSA-N

Alternative Forms

1. Parent:

   

   ALA3343709

   ---

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: 462.63

Molecular Weight (Monoisotopic): 462.2882

AlogP: 5.62

#Rotatable Bonds: 10

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: 8.38

CX LogP: 5.33

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.74

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