(3aR,5S,6R,6aR)-2,2-dimethyl-5-((7-((1,2,3,4-tetrahydroacridin-9-yl)amino)heptyl)amino)tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

ID: ALA5282048

Chembl Id: CHEMBL5282048

Max Phase: Preclinical

Molecular Formula: C27H39N3O4

Molecular Weight: 469.63

Names and Identifiers

Canonical SMILES:  CC1(C)O[C@H]2O[C@H](NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1

Standard InChI:  InChI=1S/C27H39N3O4/c1-27(2)33-24-23(31)25(32-26(24)34-27)29-17-11-5-3-4-10-16-28-22-18-12-6-8-14-20(18)30-21-15-9-7-13-19(21)22/h6,8,12,14,23-26,29,31H,3-5,7,9-11,13,15-17H2,1-2H3,(H,28,30)/t23-,24-,25+,26-/m1/s1

Standard InChI Key:  LORDNJPNOIOTPN-FXSWLTOZSA-N

Alternative Forms

1. Parent:

   

   ALA5282048

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.63

Molecular Weight (Monoisotopic): 469.2941

AlogP: 4.26

#Rotatable Bonds: 10

Polar Surface Area: 84.87

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.68

CX Basic pKa: 9.02

CX LogP: 4.66

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: 0.11

References

1. 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