ID: ALA5272180

Max Phase: Preclinical

Molecular Formula: C29H36N4O8

Molecular Weight: 568.63

Representations

Canonical SMILES:  COc1ccc2c(c1)c(=O)c1ccccc1n2CCCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1

Standard InChI:  InChI=1S/C29H36N4O8/c1-39-19-10-11-23-21(14-19)25(35)20-8-4-5-9-22(20)33(23)13-7-3-2-6-12-32-15-18(30-31-32)17-40-29-28(38)27(37)26(36)24(16-34)41-29/h4-5,8-11,14-15,24,26-29,34,36-38H,2-3,6-7,12-13,16-17H2,1H3/t24-,26-,27+,28-,29-/m1/s1

Standard InChI Key:  DJNZZNYZBBSJAV-KRZJEZTLSA-N

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

Properties

Molecular Weight: 568.63

Molecular Weight (Monoisotopic): 568.2533

AlogP: 1.33

#Rotatable Bonds: 12

Polar Surface Area: 161.32

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: 1.08

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: 0.05

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