ID: ALA5273380

Max Phase: Preclinical

Molecular Formula: C25H14F4N2O3

Molecular Weight: 466.39

Representations

Canonical SMILES:  O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2c1ccc1oc(-c3cccc(F)c3)cc12

Standard InChI:  InChI=1S/C25H14F4N2O3/c26-17-3-1-2-14(10-17)22-11-20-21(34-22)9-8-19-23(32)15(13-33-24(19)20)12-30-31-18-6-4-16(5-7-18)25(27,28)29/h1-13,31H/b30-12+

Standard InChI Key:  OGHBHMLRBZGPMV-PNQUVVCRSA-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: 466.39

Molecular Weight (Monoisotopic): 466.0941

AlogP: 6.81

#Rotatable Bonds: 4

Polar Surface Area: 67.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.76

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -0.76

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