ID: ALA5276877

Max Phase: Preclinical

Molecular Formula: C25H27FN2S

Molecular Weight: 406.57

Representations

Canonical SMILES:  Cc1ccc(Sc2ccccc2N2CCN(Cc3ccccc3F)CC2)c(C)c1

Standard InChI:  InChI=1S/C25H27FN2S/c1-19-11-12-24(20(2)17-19)29-25-10-6-5-9-23(25)28-15-13-27(14-16-28)18-21-7-3-4-8-22(21)26/h3-12,17H,13-16,18H2,1-2H3

Standard InChI Key:  GHERKWFXTMLKFB-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: 406.57

Molecular Weight (Monoisotopic): 406.1879

AlogP: 5.92

#Rotatable Bonds: 5

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.71

CX LogP: 7.01

CX LogD: 6.93

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.67

References

1. Talmon M, Chaudhari RD, Suryavanshi H, Chowdhury N, Quaregna M, Pin A, Bagchi A, Biswas G, Fresu LG..  (2020)  Design, synthesis and biological evaluation of vortioxetine derivatives as new COX-1/2 inhibitors in human monocytes.,  28  (23.0): [PMID:32992247] [10.1016/j.bmc.2020.115760]

Source

Source(1):

• Scientific Literature