ID: ALA4777080

Max Phase: Preclinical

Molecular Formula: C27H27F3N2O2S

Molecular Weight: 500.59

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1ccc(F)cc1)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C27H27F3N2O2S/c28-22-7-1-19(2-8-22)26(20-3-9-23(29)10-4-20)35(34)18-15-31-25-13-16-32(17-14-25)27(33)21-5-11-24(30)12-6-21/h1-12,25-26,31H,13-18H2

Standard InChI Key:  ASMWBPNCBDZFBV-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: 500.59

Molecular Weight (Monoisotopic): 500.1745

AlogP: 4.84

#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: 3.73

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -0.82

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