(3aR,5R,6S,6aR)-2,2-dimethyl-5-(((11-((1,2,3,4-tetrahydroacridin-9-yl)amino)undecyl)amino)methyl)tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

ID: ALA5288285

Chembl Id: CHEMBL5288285

Max Phase: Preclinical

Molecular Formula: C32H49N3O4

Molecular Weight: 539.76

Names and Identifiers

Canonical SMILES:  CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1

Standard InChI:  InChI=1S/C32H49N3O4/c1-32(2)38-30-29(36)27(37-31(30)39-32)22-33-20-14-8-6-4-3-5-7-9-15-21-34-28-23-16-10-12-18-25(23)35-26-19-13-11-17-24(26)28/h10,12,16,18,27,29-31,33,36H,3-9,11,13-15,17,19-22H2,1-2H3,(H,34,35)/t27-,29+,30-,31-/m1/s1

Standard InChI Key:  OYIWCOZWLUTAQH-GEIIOTBESA-N

Alternative Forms

1. Parent:

   

   ALA5288285

   ---

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: 539.76

Molecular Weight (Monoisotopic): 539.3723

AlogP: 5.86

#Rotatable Bonds: 15

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: 6.17

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: 0.20

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