ID: ALA4280262

Max Phase: Preclinical

Molecular Formula: C31H47N3O4

Molecular Weight: 525.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1

Standard InChI:  InChI=1S/C31H47N3O4/c1-31(2)37-29-28(35)26(36-30(29)38-31)21-32-19-13-7-5-3-4-6-8-14-20-33-27-22-15-9-11-17-24(22)34-25-18-12-10-16-23(25)27/h9,11,15,17,26,28-30,32,35H,3-8,10,12-14,16,18-21H2,1-2H3,(H,33,34)/t26-,28+,29-,30-/m1/s1

Standard InChI Key:  BHLHCOHMQNAMGW-RRFVUZEHSA-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: 525.73

Molecular Weight (Monoisotopic): 525.3567

AlogP: 5.47

#Rotatable Bonds: 14

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: 5.73

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: 0.20

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