ID: ALA5270796

Max Phase: Preclinical

Molecular Formula: C17H26O2

Molecular Weight: 262.39

Representations

Canonical SMILES:  CCCCCCCCCCCC1=CC(=O)C=CC1=O

Standard InChI:  InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-15-14-16(18)12-13-17(15)19/h12-14H,2-11H2,1H3

Standard InChI Key:  CJKAOSXSHTYWOT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 262.39

Molecular Weight (Monoisotopic): 262.1933

AlogP: 4.54

#Rotatable Bonds: 10

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.43

Np Likeness Score: 1.34

References

1. Ferreira JPS, Albuquerque HMT, Cardoso SM, Silva AMS, Silva VLM..  (2021)  Dual-target compounds for Alzheimer's disease: Natural and synthetic AChE and BACE-1 dual-inhibitors and their structure-activity relationship (SAR).,  221  [PMID:33984802] [10.1016/j.ejmech.2021.113492]

Source

Source(1):

• Scientific Literature