ID: ALA5082799

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-c1cc(NC(C)=O)ccn1)CN(CC)C2

Standard InChI:  InChI=1S/C26H31N3O3/c1-4-29-15-20-8-7-12-26(16-29,18(20)2)17-32-25(31)23-10-6-5-9-22(23)24-14-21(11-13-27-24)28-19(3)30/h5-6,9-11,13-14,20H,2,4,7-8,12,15-17H2,1,3H3,(H,27,28,30)/t20-,26+/m1/s1

Standard InChI Key:  NVUJORRYNGEGEI-IBVKSMDESA-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: 13.65

CX Basic pKa: 8.74

CX LogP: 3.69

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.24

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