N-(2-((Bis(4-fluorophenyl)methyl)thio)ethyl)-1-neopentylpiperidin-4-amine

ID: ALA4783618

PubChem CID: 142590744

Max Phase: Preclinical

Molecular Formula: C25H34F2N2S

Molecular Weight: 432.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)CN1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C25H34F2N2S/c1-25(2,3)18-29-15-12-23(13-16-29)28-14-17-30-24(19-4-8-21(26)9-5-19)20-6-10-22(27)11-7-20/h4-11,23-24,28H,12-18H2,1-3H3

Standard InChI Key:  HVYCZHSOZAMKOW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.5417  -10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.5444  -13.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2538  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.0783   -9.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7853   -9.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4937   -9.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2008   -9.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4950  -10.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9091   -9.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9104  -10.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6162   -9.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4783618

   ---

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

Calculated Properties

Molecular Weight: 432.62

Molecular Weight (Monoisotopic): 432.2411

AlogP: 5.89

#Rotatable Bonds: 8

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 5.84

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.01

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