N1-(6-Deoxy-1,2:3,4-di-O-isopropylidene-alpha-D-galactopyranose)-5-(N7-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine)

ID: ALA4282214

Chembl Id: CHEMBL4282214

PubChem CID: 145981318

Max Phase: Preclinical

Molecular Formula: C34H51N3O5

Molecular Weight: 581.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O[C@@H]1OC(C)(C)O[C@@H]12

Standard InChI:  InChI=1S/C34H51N3O5/c1-33(2)39-29-27(38-32-31(30(29)40-33)41-34(3,4)42-32)22-35-20-14-8-6-5-7-9-15-21-36-28-23-16-10-12-18-25(23)37-26-19-13-11-17-24(26)28/h10,12,16,18,27,29-32,35H,5-9,11,13-15,17,19-22H2,1-4H3,(H,36,37)/t27-,29+,30+,31-,32-/m1/s1

Standard InChI Key:  VSKZCKNKXPVOFG-YGMVDIOKSA-N

Alternative Forms

1. Parent:

   

   ALA4282214

   ---

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

Calculated Properties

Molecular Weight: 581.80

Molecular Weight (Monoisotopic): 581.3829

AlogP: 6.24

#Rotatable Bonds: 13

Polar Surface Area: 83.10

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.91

CX LogP: 6.36

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -0.02

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