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

ID: ALA3321791

Chembl Id: CHEMBL3321791

PubChem CID: 118709750

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)N2CCCSc1cccc(F)c1

Standard InChI:  InChI=1S/C22H25ClFNOS/c23-17-7-5-16(6-8-17)22(26)14-19-9-10-20(15-22)25(19)11-2-12-27-21-4-1-3-18(24)13-21/h1,3-8,13,19-20,26H,2,9-12,14-15H2

Standard InChI Key:  QOECKZUXJGSVMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3321791

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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: 9.32

CX LogP: 4.81

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.12

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