ID: ALA4294287

Max Phase: Preclinical

Molecular Formula: C30H45N3O4

Molecular Weight: 511.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1

Standard InChI:  InChI=1S/C30H45N3O4/c1-30(2)36-28-27(34)25(35-29(28)37-30)20-31-18-12-6-4-3-5-7-13-19-32-26-21-14-8-10-16-23(21)33-24-17-11-9-15-22(24)26/h8,10,14,16,25,27-29,31,34H,3-7,9,11-13,15,17-20H2,1-2H3,(H,32,33)/t25-,27+,28-,29-/m1/s1

Standard InChI Key:  ZDIBXLSDOAFGQH-KKAKYAENSA-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: 511.71

Molecular Weight (Monoisotopic): 511.3410

AlogP: 5.08

#Rotatable Bonds: 13

Polar Surface Area: 84.87

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.00

CX Basic pKa: 9.69

CX LogP: 5.28

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: 0.21

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