ID: ALA4789139

Max Phase: Preclinical

Molecular Formula: C30H33F3N2OS

Molecular Weight: 526.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)N(CCSC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1

Standard InChI:  InChI=1S/C30H33F3N2OS/c1-21(2)35(26-15-17-34(18-16-26)30(36)27-5-3-4-6-28(27)33)19-20-37-29(22-7-11-24(31)12-8-22)23-9-13-25(32)14-10-23/h3-14,21,26,29H,15-20H2,1-2H3

Standard InChI Key:  KXBNLBOZXUOIKE-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: 526.67

Molecular Weight (Monoisotopic): 526.2266

AlogP: 6.94

#Rotatable Bonds: 9

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.05

CX LogP: 6.59

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.35

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