ID: ALA5270046

Max Phase: Preclinical

Molecular Formula: C25H14ClF3N2O3

Molecular Weight: 482.85

Representations

Canonical SMILES:  O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2c1ccc1oc(-c3ccc(Cl)cc3)cc12

Standard InChI:  InChI=1S/C25H14ClF3N2O3/c26-17-5-1-14(2-6-17)22-11-20-21(34-22)10-9-19-23(32)15(13-33-24(19)20)12-30-31-18-7-3-16(4-8-18)25(27,28)29/h1-13,31H/b30-12+

Standard InChI Key:  LCMWUFLTMJGHMS-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: 482.85

Molecular Weight (Monoisotopic): 482.0645

AlogP: 7.32

#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: 2.78

CX LogP: 6.42

CX LogD: 6.42

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -0.67

References

1. Madhav H, Jameel E, Rehan M, Hoda N..  (2022)  Recent advancements in chromone as a privileged scaffold towards the development of small molecules for neurodegenerative therapeutics.,  13  (3.0): [PMID:35434628] [10.1039/d1md00394a]

2. 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