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

ID: ALA3343714

Chembl Id: CHEMBL3343714

PubChem CID: 118717263

Max Phase: Preclinical

Molecular Formula: C30H40N2O3

Molecular Weight: 476.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CCC)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1

Standard InChI:  InChI=1S/C30H40N2O3/c1-4-13-32(14-5-2)26-11-9-23(10-12-26)19-25-20-24-21-28(34-3)29(22-27(24)30(25)33)35-18-17-31-15-7-6-8-16-31/h9-12,19,21-22H,4-8,13-18,20H2,1-3H3/b25-19+

Standard InChI Key:  KAFVKDYWFYNONU-NCELDCMTSA-N

Alternative Forms

1. Parent:

   

   ALA3343714

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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: 476.66

Molecular Weight (Monoisotopic): 476.3039

AlogP: 6.01

#Rotatable Bonds: 11

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: 7.63

CX LogP: 6.31

CX LogD: 5.88

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.68

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