ID: ALA5088865

Max Phase: Preclinical

Molecular Formula: C27H32N2O3

Molecular Weight: 432.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccc(NC(C)=O)cc1)CN(CC)C2

Standard InChI:  InChI=1S/C27H32N2O3/c1-4-29-16-22-8-7-15-27(17-29,19(22)2)18-32-26(31)25-10-6-5-9-24(25)21-11-13-23(14-12-21)28-20(3)30/h5-6,9-14,22H,2,4,7-8,15-18H2,1,3H3,(H,28,30)/t22-,27+/m1/s1

Standard InChI Key:  OKHMPYQXKUJFOG-AMGIVPHBSA-N

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

Properties

Molecular Weight: 432.56

Molecular Weight (Monoisotopic): 432.2413

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 58.64

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.75

CX LogP: 4.52

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.16

References

1. Gallagher R, Qudah T, Balle T, Chebib M, McLeod MD..  (2021)  Novel methyllycaconitine analogues selective for the α4β2 over α7 nicotinic acetylcholine receptors.,  51  [PMID:34798380] [10.1016/j.bmc.2021.116516]

Source

Source(1):

• Scientific Literature