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

ID: ALA4438684

Chembl Id: CHEMBL4438684

PubChem CID: 146680926

Max Phase: Preclinical

Molecular Formula: C15H17FN4

Molecular Weight: 272.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1

Standard InChI:  InChI=1S/C15H17FN4/c16-13-3-1-2-12(8-13)14-9-20(18-17-14)15-10-19-6-4-11(15)5-7-19/h1-3,8-9,11,15H,4-7,10H2/t15-/m1/s1

Standard InChI Key:  TZWVPYLQJDFQHL-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA4438684

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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: 272.33

Molecular Weight (Monoisotopic): 272.1437

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 33.95

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.17

CX LogP: 2.57

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -1.41

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