(S)-2-((3-((2-methylbenzyl)oxy)piperidin-1-yl)methyl)imidazo[1,2-a]pyridine

ID: ALA5182635

Chembl Id: CHEMBL5182635

PubChem CID: 168280464

Max Phase: Preclinical

Molecular Formula: C21H25N3O

Molecular Weight: 335.45

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CO[C@H]1CCCN(Cc2cn3ccccc3n2)C1

Standard InChI:  InChI=1S/C21H25N3O/c1-17-7-2-3-8-18(17)16-25-20-9-6-11-23(15-20)13-19-14-24-12-5-4-10-21(24)22-19/h2-5,7-8,10,12,14,20H,6,9,11,13,15-16H2,1H3/t20-/m0/s1

Standard InChI Key:  IUVCBUBBFJYMBE-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA5182635

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.45

Molecular Weight (Monoisotopic): 335.1998

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 29.77

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.16

CX LogP: 3.44

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -2.08

References

1. Tolentino KT, Mashinson V, Vadukoot AK, Hopkins CR..  (2022)  Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists.,  61  [PMID:35151866] [10.1016/j.bmcl.2022.128615]

2. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR..  (2022)  From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators.,  244  [PMID:36283180] [10.1016/j.ejmech.2022.114840]

Source

Source(1):

• Scientific Literature