ID: ALA5269589

Max Phase: Preclinical

Molecular Formula: C22H23N3O

Molecular Weight: 345.45

Representations

Canonical SMILES:  c1cncc(C[C@@H]2[C@@H](Oc3ccc4ccccc4n3)C3CCN2CC3)c1

Standard InChI:  InChI=1S/C22H23N3O/c1-2-6-19-17(5-1)7-8-21(24-19)26-22-18-9-12-25(13-10-18)20(22)14-16-4-3-11-23-15-16/h1-8,11,15,18,20,22H,9-10,12-14H2/t20-,22+/m1/s1

Standard InChI Key:  CAYMRNQWSQYOLB-IRLDBZIGSA-N

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

Properties

Molecular Weight: 345.45

Molecular Weight (Monoisotopic): 345.1841

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 38.25

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: 8.51

CX LogP: 3.80

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.28

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