(trans)-3-((6-(1H-indol-5-yl)pyridazin-3-yl)oxy)-2-(pyridin-3-ylmethyl)quinuclidine

ID: ALA5276123

Chembl Id: CHEMBL5276123

Max Phase: Preclinical

Molecular Formula: C25H25N5O

Molecular Weight: 411.51

Names and Identifiers

Canonical SMILES:  c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)nn3)C3CCN2CC3)c1

Standard InChI:  InChI=1S/C25H25N5O/c1-2-17(16-26-10-1)14-23-25(18-8-12-30(23)13-9-18)31-24-6-5-22(28-29-24)19-3-4-21-20(15-19)7-11-27-21/h1-7,10-11,15-16,18,23,25,27H,8-9,12-14H2/t23-,25+/m0/s1

Standard InChI Key:  ALGQHHHCUISTSF-UKILVPOCSA-N

Alternative Forms

1. Parent:

   

   ALA5276123

   ---

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: 411.51

Molecular Weight (Monoisotopic): 411.2059

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 66.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.22

CX LogP: 3.58

CX LogD: 2.69

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.56

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]

2. 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