ID: ALA5269964

Max Phase: Preclinical

Molecular Formula: C36H51NO8

Molecular Weight: 625.80

Representations

Canonical SMILES:  CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OCc1ccccc1

Standard InChI:  InChI=1S/C36H51NO8/c1-4-5-6-7-8-9-10-11-12-19-24-37-35(40)33(42-26-30-22-17-14-18-23-30)32-31(41-25-29-20-15-13-16-21-29)34(43-27(2)38)36(45-32)44-28(3)39/h13-18,20-23,31-34,36H,4-12,19,24-26H2,1-3H3,(H,37,40)/t31-,32-,33-,34+,36?/m0/s1

Standard InChI Key:  JQIPCTNGEWVYNF-GBPDURFGSA-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: 625.80

Molecular Weight (Monoisotopic): 625.3615

AlogP: 6.41

#Rotatable Bonds: 21

Polar Surface Area: 109.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.30

CX LogD: 7.30

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: 0.55

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