2-(1H-indol-5-yl)-5-(((trans)-2-(pyridin-3-ylmethyl)quinuclidin-3-yl)oxy)-1,3,4-thiadiazole

ID: ALA5266111

Chembl Id: CHEMBL5266111

Max Phase: Preclinical

Molecular Formula: C23H23N5OS

Molecular Weight: 417.54

Names and Identifiers

Canonical SMILES:  c1cncc(C[C@@H]2[C@@H](Oc3nnc(-c4ccc5[nH]ccc5c4)s3)C3CCN2CC3)c1

Standard InChI:  InChI=1S/C23H23N5OS/c1-2-15(14-24-8-1)12-20-21(16-6-10-28(20)11-7-16)29-23-27-26-22(30-23)18-3-4-19-17(13-18)5-9-25-19/h1-5,8-9,13-14,16,20-21,25H,6-7,10-12H2/t20-,21+/m1/s1

Standard InChI Key:  ADPGBLDMLCUZBX-RTWAWAEBSA-N

Alternative Forms

1. Parent:

   

   ALA5266111

   ---

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: 417.54

Molecular Weight (Monoisotopic): 417.1623

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 66.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.79

CX LogP: 3.63

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.53

References

1. Mazurov A, Ho J, Low T, Hoeng J..  (2023)  Novel α7 nicotinic acetylcholine receptor modulators as potential antitussive agents.,  80  [PMID:36395996] [10.1016/j.bmcl.2022.129067]

Source

Source(1):

• Scientific Literature