ID: ALA5288184

Max Phase: Preclinical

Molecular Formula: C26H17F3N2O4

Molecular Weight: 478.43

Representations

Canonical SMILES:  COc1ccc(-c2cc3cc4c(=O)c(/C=N/Nc5ccc(C(F)(F)F)cc5)coc4cc3o2)cc1

Standard InChI:  InChI=1S/C26H17F3N2O4/c1-33-20-8-2-15(3-9-20)22-11-16-10-21-24(12-23(16)35-22)34-14-17(25(21)32)13-30-31-19-6-4-18(5-7-19)26(27,28)29/h2-14,31H,1H3/b30-13+

Standard InChI Key:  JJXYJVCUHXNVFT-VVEOGCPPSA-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: 478.43

Molecular Weight (Monoisotopic): 478.1140

AlogP: 6.68

#Rotatable Bonds: 5

Polar Surface Area: 76.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.76

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.59

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