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

ID: ALA3343707

Chembl Id: CHEMBL3343707

PubChem CID: 118717256

Max Phase: Preclinical

Molecular Formula: C29H38N2O3

Molecular Weight: 462.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2

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

Standard InChI Key:  JNTIUJCQERWHJZ-HKOYGPOVSA-N

Alternative Forms

1. Parent:

   

   ALA3343707

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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: 5.62

#Rotatable Bonds: 10

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: 5.57

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.55

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