ID: ALA5272055

Max Phase: Preclinical

Molecular Formula: C35H53N3O5

Molecular Weight: 595.83

Representations

Canonical SMILES:  CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O[C@@H]1OC(C)(C)O[C@@H]12

Standard InChI:  InChI=1S/C35H53N3O5/c1-34(2)40-30-28(39-33-32(31(30)41-34)42-35(3,4)43-33)23-36-21-15-9-7-5-6-8-10-16-22-37-29-24-17-11-13-19-26(24)38-27-20-14-12-18-25(27)29/h11,13,17,19,28,30-33,36H,5-10,12,14-16,18,20-23H2,1-4H3,(H,37,38)/t28-,30+,31+,32-,33-/m1/s1

Standard InChI Key:  UUBTWFXYKFFDRF-MYOWWLDYSA-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: 595.83

Molecular Weight (Monoisotopic): 595.3985

AlogP: 6.63

#Rotatable Bonds: 14

Polar Surface Area: 83.10

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.91

CX LogP: 6.80

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -0.02

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