ID: ALA4795634

Max Phase: Preclinical

Molecular Formula: C29H28F2N2O2S

Molecular Weight: 506.62

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1cc2ccccc2o1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C29H28F2N2O2S/c30-23-9-5-20(6-10-23)28(21-7-11-24(31)12-8-21)36-18-15-32-25-13-16-33(17-14-25)29(34)27-19-22-3-1-2-4-26(22)35-27/h1-12,19,25,28,32H,13-18H2

Standard InChI Key:  NTEIIIVNNKOLSQ-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: 506.62

Molecular Weight (Monoisotopic): 506.1840

AlogP: 6.43

#Rotatable Bonds: 8

Polar Surface Area: 45.48

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.03

CX LogP: 5.37

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.03

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