ID: ALA4791063

Max Phase: Preclinical

Molecular Formula: C27H26F4N2OS

Molecular Weight: 502.58

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1ccc(F)cc1F)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C27H26F4N2OS/c28-20-5-1-18(2-6-20)26(19-3-7-21(29)8-4-19)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:  AWFGXHAQIOOJCD-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: 502.58

Molecular Weight (Monoisotopic): 502.1702

AlogP: 5.96

#Rotatable Bonds: 8

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.03

CX LogP: 5.58

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.20

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