(E)-6-(4-(cyclohexylamino)butoxy)-2-(4-(dimethylamino)benzylidene)-5-methoxy-2,3-dihydro-1H-inden-1-one

ID: ALA3343717

Chembl Id: CHEMBL3343717

PubChem CID: 118717266

Max Phase: Preclinical

Molecular Formula: C29H38N2O3

Molecular Weight: 462.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2

Standard InChI:  InChI=1S/C29H38N2O3/c1-31(2)25-13-11-21(12-14-25)17-23-18-22-19-27(33-3)28(20-26(22)29(23)32)34-16-8-7-15-30-24-9-5-4-6-10-24/h11-14,17,19-20,24,30H,4-10,15-16,18H2,1-3H3/b23-17+

Standard InChI Key:  TUCQFSSTZGTFRV-HAVVHWLPSA-N

Alternative Forms

1. Parent:

   

   ALA3343717

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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: 462.63

Molecular Weight (Monoisotopic): 462.2882

AlogP: 5.66

#Rotatable Bonds: 10

Polar Surface Area: 50.80

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.83

CX LogP: 5.70

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.30

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