ID: ALA4762706

Max Phase: Preclinical

Molecular Formula: C28H29F3N2O2S

Molecular Weight: 514.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(CC[S+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1

Standard InChI:  InChI=1S/C28H29F3N2O2S/c1-32(24-14-16-33(17-15-24)28(34)25-4-2-3-5-26(25)31)18-19-36(35)27(20-6-10-22(29)11-7-20)21-8-12-23(30)13-9-21/h2-13,24,27H,14-19H2,1H3

Standard InChI Key:  SVOHZRILCGNYEQ-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: 514.61

Molecular Weight (Monoisotopic): 514.1902

AlogP: 5.18

#Rotatable Bonds: 8

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.33

CX LogP: 4.11

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.23

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