3-(4-chlorophenyl)-8-(4-(4-fluorophenyl)butyl)-8-azabicyclo[3.2.1]octan-3-ol

ID: ALA3321788

Chembl Id: CHEMBL3321788

PubChem CID: 76518514

Max Phase: Preclinical

Molecular Formula: C23H27ClFNO

Molecular Weight: 387.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1

Standard InChI:  InChI=1S/C23H27ClFNO/c24-19-8-6-18(7-9-19)23(27)15-21-12-13-22(16-23)26(21)14-2-1-3-17-4-10-20(25)11-5-17/h4-11,21-22,27H,1-3,12-16H2

Standard InChI Key:  SFPSQBFPUCFLEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3321788

   3-(4-Chlorophenyl)-8-[4-(4-fluorophenyl)butyl]-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: 387.93

Molecular Weight (Monoisotopic): 387.1765

AlogP: 5.32

#Rotatable Bonds: 6

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.95

CX Basic pKa: 9.72

CX LogP: 5.33

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.60

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