ID: ALA4795981

Max Phase: Preclinical

Molecular Formula: C27H27F3N2OS

Molecular Weight: 484.59

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1ccccc1F)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C27H27F3N2OS/c28-21-9-5-19(6-10-21)26(20-7-11-22(29)12-8-20)34-18-15-31-23-13-16-32(17-14-23)27(33)24-3-1-2-4-25(24)30/h1-12,23,26,31H,13-18H2

Standard InChI Key:  HHFIJFGCWSLCTP-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: 484.59

Molecular Weight (Monoisotopic): 484.1796

AlogP: 5.82

#Rotatable Bonds: 8

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.03

CX LogP: 5.44

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.25

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