ID: ALA4784884

Max Phase: Preclinical

Molecular Formula: C28H29F5N2S

Molecular Weight: 520.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(C(SCCN2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C28H29F5N2S/c29-24-9-3-21(4-10-24)27(22-5-11-25(30)12-6-22)36-18-17-35-15-13-26(14-16-35)34-19-20-1-7-23(8-2-20)28(31,32)33/h1-12,26-27,34H,13-19H2

Standard InChI Key:  CSTKTLLYTLGMSB-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: 520.61

Molecular Weight (Monoisotopic): 520.1972

AlogP: 7.06

#Rotatable Bonds: 9

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.41

CX LogP: 6.82

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.14

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