ID: ALA4762414

Max Phase: Preclinical

Molecular Formula: C29H30F2N2OS

Molecular Weight: 492.64

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc(C(SCCNC2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C29H30F2N2OS/c30-24-9-5-21(6-10-24)29(22-7-11-25(31)12-8-22)35-18-15-32-26-13-16-33(17-14-26)20-27-19-23-3-1-2-4-28(23)34-27/h1-12,19,26,29,32H,13-18,20H2

Standard InChI Key:  FYWRHDFLQYAZFC-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: 492.64

Molecular Weight (Monoisotopic): 492.2047

AlogP: 6.79

#Rotatable Bonds: 9

Polar Surface Area: 28.41

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.95

CX LogP: 6.02

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.91

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