(4-((2-((Bis(4-fluorophenyl)methyl)thio)ethyl)amino)piperidin-1-yl)(1H-indol-2-yl)methanone

ID: ALA4742033

PubChem CID: 142590745

Max Phase: Preclinical

Molecular Formula: C29H29F2N3OS

Molecular Weight: 505.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2ccccc2[nH]1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C29H29F2N3OS/c30-23-9-5-20(6-10-23)28(21-7-11-24(31)12-8-21)36-18-15-32-25-13-16-34(17-14-25)29(35)27-19-22-3-1-2-4-26(22)33-27/h1-12,19,25,28,32-33H,13-18H2

Standard InChI Key:  NLWCAOVKKAKFPB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742033

   ---

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: 505.63

Molecular Weight (Monoisotopic): 505.1999

AlogP: 6.16

#Rotatable Bonds: 8

Polar Surface Area: 48.13

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.03

CX LogP: 5.31

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.09

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