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

ID: ALA4450133

Chembl Id: CHEMBL4450133

PubChem CID: 155521191

Max Phase: Preclinical

Molecular Formula: C22H24N4O

Molecular Weight: 360.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(COc2cccc(-c3cn([C@@H]4CN5CCC4CC5)nn3)c2)cc1

Standard InChI:  InChI=1S/C22H24N4O/c1-2-5-17(6-3-1)16-27-20-8-4-7-19(13-20)21-14-26(24-23-21)22-15-25-11-9-18(22)10-12-25/h1-8,13-14,18,22H,9-12,15-16H2/t22-/m1/s1

Standard InChI Key:  VJEPFPRUUZASOL-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA4450133

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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: 360.46

Molecular Weight (Monoisotopic): 360.1950

AlogP: 3.79

#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: 4.00

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -0.98

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