ID: ALA4283717

Max Phase: Preclinical

Molecular Formula: C29H43N3O4

Molecular Weight: 497.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)O[C@H]2O[C@H](CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1

Standard InChI:  InChI=1S/C29H43N3O4/c1-29(2)35-27-26(33)24(34-28(27)36-29)19-30-17-11-5-3-4-6-12-18-31-25-20-13-7-9-15-22(20)32-23-16-10-8-14-21(23)25/h7,9,13,15,24,26-28,30,33H,3-6,8,10-12,14,16-19H2,1-2H3,(H,31,32)/t24-,26+,27-,28-/m1/s1

Standard InChI Key:  VODYWRFVVQVYTG-KCPYNUOSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 497.68

Molecular Weight (Monoisotopic): 497.3254

AlogP: 4.69

#Rotatable Bonds: 12

Polar Surface Area: 84.87

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.00

CX Basic pKa: 9.69

CX LogP: 4.84

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: 0.22

References

1. Lopes JPB, Silva L, da Costa Franarin G, Antonio Ceschi M, Seibert Lüdtke D, Ferreira Dantas R, de Salles CMC, Paes Silva-Jr F, Roberto Senger M, Alvim Guedes I, Emmanuel Dardenne L..  (2018)  Design, synthesis, cholinesterase inhibition and molecular modelling study of novel tacrine hybrids with carbohydrate derivatives.,  26  (20): [PMID:30340901] [10.1016/j.bmc.2018.10.003]

2. Lopes JPB, Silva L, Lüdtke DS..  (2021)  An overview on the synthesis of carbohydrate-based molecules with biological activity related to neurodegenerative diseases.,  12  (12.0): [PMID:35028560] [10.1039/D1MD00217A]

Source

Source(1):

• Scientific Literature