3-(4-chlorophenyl)-8-(3-(4-fluorophenylthio)propyl)-8-azabicyclo[3.2.1]octan-3-ol

ID: ALA3321790

Chembl Id: CHEMBL3321790

PubChem CID: 13091359

Max Phase: Preclinical

Molecular Formula: C22H25ClFNOS

Molecular Weight: 405.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1

Standard InChI:  InChI=1S/C22H25ClFNOS/c23-17-4-2-16(3-5-17)22(26)14-19-8-9-20(15-22)25(19)12-1-13-27-21-10-6-18(24)7-11-21/h2-7,10-11,19-20,26H,1,8-9,12-15H2

Standard InChI Key:  MPWWGTFDWDZHRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3321790

   3-(4-Chlorophenyl)-8-[3-(4-fluorophenyl)sulfanylpropyl]-8-azabicyclo[3.2.1]octan-3-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.97

Molecular Weight (Monoisotopic): 405.1329

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.95

CX Basic pKa: 9.36

CX LogP: 4.81

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.09

References

1. Sampson D, Bricker B, Zhu XY, Peprah K, Lamango NS, Setola V, Roth BL, Ablordeppey SY..  (2014)  Further evaluation of the tropane analogs of haloperidol.,  24  (17): [PMID:25070422] [10.1016/j.bmcl.2014.07.018]

2. Al-Ghanim L, Zhu XY, Asong G, Ablordeppey SY..  (2019)  SYA 013 analogs as moderately selective sigma-2 (σ2) ligands: Structure-affinity relationship studies.,  27  (12): [PMID:30737135] [10.1016/j.bmc.2019.01.035]

Source

Source(1):

• Scientific Literature