N1-(((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)-N10-(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine

ID: ALA5285687

Chembl Id: CHEMBL5285687

Max Phase: Preclinical

Molecular Formula: C32H49N3O4

Molecular Weight: 539.76

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@H](CNCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)[C@H]2OC(C)(C)O[C@@H]12

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

Standard InChI Key:  OJMQDZDMPZPFLW-PMFUCWTESA-N

Alternative Forms

1. Parent:

   

   ALA5285687

   ---

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: 6.13

#Rotatable Bonds: 15

Polar Surface Area: 73.87

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.95

CX LogP: 6.37

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: 0.24

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