(S)-3-(4-(3-((4-Fluorobenzyl)oxy)phenyl)-1H-1,2,3-triazol-1-yl)quinuclidin

ID: ALA4442125

Chembl Id: CHEMBL4442125

PubChem CID: 155515603

Max Phase: Preclinical

Molecular Formula: C22H23FN4O

Molecular Weight: 378.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(COc2cccc(-c3cn([C@@H]4CN5CCC4CC5)nn3)c2)cc1

Standard InChI:  InChI=1S/C22H23FN4O/c23-19-6-4-16(5-7-19)15-28-20-3-1-2-18(12-20)21-13-27(25-24-21)22-14-26-10-8-17(22)9-11-26/h1-7,12-13,17,22H,8-11,14-15H2/t22-/m1/s1

Standard InChI Key:  KBCGDBMDBJDDGG-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA4442125

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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

Calculated Properties

Molecular Weight: 378.45

Molecular Weight (Monoisotopic): 378.1856

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 43.18

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.17

CX LogP: 4.14

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.24

References

1. Sarasamkan J, Scheunemann M, Apaijai N, Palee S, Parichatikanond W, Arunrungvichian K, Fischer S, Chattipakorn S, Deuther-Conrad W, Schüürmann G, Brust P, Vajragupta O..  (2016)  Varying Chirality Across Nicotinic Acetylcholine Receptor Subtypes: Selective Binding of Quinuclidine Triazole Compounds.,  7  (10): [PMID:27774124] [10.1021/acsmedchemlett.6b00146]

Source

Source(1):

• Scientific Literature