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

ID: ALA3343715

Chembl Id: CHEMBL3343715

PubChem CID: 118717264

Max Phase: Preclinical

Molecular Formula: C27H34N2O3

Molecular Weight: 434.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2

Standard InChI:  InChI=1S/C27H34N2O3/c1-29(2)23-11-9-19(10-12-23)15-21-16-20-17-25(31-3)26(18-24(20)27(21)30)32-14-13-28-22-7-5-4-6-8-22/h9-12,15,17-18,22,28H,4-8,13-14,16H2,1-3H3/b21-15+

Standard InChI Key:  GZCGXZBXJSJTIU-RCCKNPSSSA-N

Alternative Forms

1. Parent:

   

   ALA3343715

   ---

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: 4.88

#Rotatable Bonds: 8

Polar Surface Area: 50.80

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 5.12

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.47

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