ID: ALA4782055

Max Phase: Preclinical

Molecular Formula: C27H26F4N2O2S

Molecular Weight: 518.58

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1ccc(F)cc1F)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C27H26F4N2O2S/c28-20-5-1-18(2-6-20)26(19-3-7-21(29)8-4-19)36(35)16-13-32-23-11-14-33(15-12-23)27(34)24-10-9-22(30)17-25(24)31/h1-10,17,23,26,32H,11-16H2

Standard InChI Key:  BSHVLQPMCXLMLG-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: 518.58

Molecular Weight (Monoisotopic): 518.1651

AlogP: 4.98

#Rotatable Bonds: 8

Polar Surface Area: 55.40

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.49

CX LogP: 3.87

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.01

References

1. Giancola JB,Bonifazi A,Cao J,Ku T,Haraczy AJ,Lam J,Rais R,Coggiano MA,Tanda G,Newman AH.  (2020)  Structure-activity relationships for a series of (Bis(4-fluorophenyl)methyl)sulfinylethyl-aminopiperidines and -piperidine amines at the dopamine transporter: Bioisosteric replacement of the piperazine improves metabolic stability.,  208  [PMID:32947229] [10.1016/j.ejmech.2020.112674]

Source

Source(1):

• Scientific Literature