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

ID: ALA3343706

Chembl Id: CHEMBL3343706

PubChem CID: 118717255

Max Phase: Preclinical

Molecular Formula: C27H34N2O3

Molecular Weight: 434.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2

Standard InChI:  InChI=1S/C27H34N2O3/c1-28(2)23-10-8-20(9-11-23)16-22-17-21-18-25(31-3)26(19-24(21)27(22)30)32-15-7-14-29-12-5-4-6-13-29/h8-11,16,18-19H,4-7,12-15,17H2,1-3H3/b22-16+

Standard InChI Key:  WCRRHQFNENGKGX-CJLVFECKSA-N

Alternative Forms

1. Parent:

   

   ALA3343706

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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: 434.58

Molecular Weight (Monoisotopic): 434.2569

AlogP: 4.84

#Rotatable Bonds: 8

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.38

CX LogP: 4.61

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.44

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