ID: ALA5078517

Max Phase: Preclinical

Molecular Formula: C26H31N3O3

Molecular Weight: 433.55

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccc(NC(C)=O)nc1)CN(CC)C2

Standard InChI:  InChI=1S/C26H31N3O3/c1-4-29-15-21-8-7-13-26(16-29,18(21)2)17-32-25(31)23-10-6-5-9-22(23)20-11-12-24(27-14-20)28-19(3)30/h5-6,9-12,14,21H,2,4,7-8,13,15-17H2,1,3H3,(H,27,28,30)/t21-,26+/m1/s1

Standard InChI Key:  PGXYDQVKUTWRND-RLWLMLJZSA-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: 433.55

Molecular Weight (Monoisotopic): 433.2365

AlogP: 4.54

#Rotatable Bonds: 6

Polar Surface Area: 71.53

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.15

CX Basic pKa: 8.75

CX LogP: 3.90

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.27

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