ID: ALA4798638

Max Phase: Preclinical

Molecular Formula: C29H34F2N2OS

Molecular Weight: 496.67

Molecule Type: Unknown

Representations

Canonical SMILES:  OC(CNC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1

Standard InChI:  InChI=1S/C29H34F2N2OS/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)35-19-18-33-16-14-27(15-17-33)32-21-28(34)20-22-4-2-1-3-5-22/h1-13,27-29,32,34H,14-21H2

Standard InChI Key:  GHMRSCYBFHYOPJ-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: 496.67

Molecular Weight (Monoisotopic): 496.2360

AlogP: 5.45

#Rotatable Bonds: 11

Polar Surface Area: 35.50

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.72

CX LogP: 5.60

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.74

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