ID: ALA4785024

Max Phase: Preclinical

Molecular Formula: C15H13F2NO2S

Molecular Weight: 309.34

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)C[S@@+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C15H13F2NO2S/c16-12-5-1-10(2-6-12)15(21(20)9-14(18)19)11-3-7-13(17)8-4-11/h1-8,15H,9H2,(H2,18,19)/t21-/m1/s1

Standard InChI Key:  YEAQNUMCWMRYMU-OAQYLSRUSA-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: 309.34

Molecular Weight (Monoisotopic): 309.0635

AlogP: 2.29

#Rotatable Bonds: 5

Polar Surface Area: 66.15

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.84

CX Basic pKa:

CX LogP: 1.82

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -0.57

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