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

ID: ALA3343716

Chembl Id: CHEMBL3343716

PubChem CID: 118717265

Max Phase: Preclinical

Molecular Formula: C28H36N2O3

Molecular Weight: 448.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCNC1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2

Standard InChI:  InChI=1S/C28H36N2O3/c1-30(2)24-12-10-20(11-13-24)16-22-17-21-18-26(32-3)27(19-25(21)28(22)31)33-15-7-14-29-23-8-5-4-6-9-23/h10-13,16,18-19,23,29H,4-9,14-15,17H2,1-3H3/b22-16+

Standard InChI Key:  HOPGRWAWBIVWFV-CJLVFECKSA-N

Alternative Forms

1. Parent:

   

   ALA3343716

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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: 448.61

Molecular Weight (Monoisotopic): 448.2726

AlogP: 5.27

#Rotatable Bonds: 9

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: 10.42

CX LogP: 5.18

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.33

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