ID: ALA4583534

Max Phase: Preclinical

Molecular Formula: C20H23F3N2

Molecular Weight: 348.41

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C20H23F3N2/c21-20(22,23)18-8-6-16(7-9-18)14-24-19-10-12-25(13-11-19)15-17-4-2-1-3-5-17/h1-9,19,24H,10-15H2

Standard InChI Key:  KAYKWKOWEOGULE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 348.41

Molecular Weight (Monoisotopic): 348.1813

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.43

CX LogP: 4.16

CX LogD: 2.02

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -1.30

References

1. Sharma P, Tripathi A, Tripathi PN, Prajapati SK, Seth A, Tripathi MK, Srivastava P, Tiwari V, Krishnamurthy S, Shrivastava SK..  (2019)  Design and development of multitarget-directed N-Benzylpiperidine analogs as potential candidates for the treatment of Alzheimer's disease.,  167  [PMID:30784883] [10.1016/j.ejmech.2019.02.030]

Source

Source(1):

• Scientific Literature