6-Methyl-2-(4-(6-(piperidin-1-yl)hexyloxy)phenyl)-4H-chromen-4-one

ID: ALA4474399

PubChem CID: 155536937

Max Phase: Preclinical

Molecular Formula: C27H33NO3

Molecular Weight: 419.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCC4)cc3)cc(=O)c2c1

Standard InChI:  InChI=1S/C27H33NO3/c1-21-9-14-26-24(19-21)25(29)20-27(31-26)22-10-12-23(13-11-22)30-18-8-3-2-5-15-28-16-6-4-7-17-28/h9-14,19-20H,2-8,15-18H2,1H3

Standard InChI Key:  NDDYCWJCTGXGIS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474399

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 419.57

Molecular Weight (Monoisotopic): 419.2460

AlogP: 6.19

#Rotatable Bonds: 9

Polar Surface Area: 42.68

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.99

CX LogP: 5.66

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.42

References

1. Bajda M, Łażewska D, Godyń J, Zaręba P, Kuder K, Hagenow S, Łątka K, Stawarska E, Stark H, Kieć-Kononowicz K, Malawska B..  (2020)  Search for new multi-target compounds against Alzheimer's disease among histamine H3 receptor ligands.,  185  [PMID:31669851] [10.1016/j.ejmech.2019.111785]

Source

Source(1):

• Scientific Literature