ID: ALA5316225

Max Phase: Preclinical

Molecular Formula: C37H50O16

Molecular Weight: 750.79

Representations

Canonical SMILES:  C[C@@H]1[C@@H](C)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1C

Standard InChI:  InChI=1S/C37H50O16/c1-18-19(2)21(4)50-34(20(18)3)53-32-30(44)35(47-12-11-23-6-9-25(40)27(42)14-23)51-28(15-48-36-33(45)37(46,16-38)17-49-36)31(32)52-29(43)10-7-22-5-8-24(39)26(41)13-22/h5-10,13-14,18-21,28,30-36,38-42,44-46H,11-12,15-17H2,1-4H3/b10-7+/t18-,19-,20-,21+,28-,30-,31-,32-,33+,34+,35-,36-,37-/m1/s1

Standard InChI Key:  OBJQKPXLHQUYSF-GMDSVFOVSA-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: 750.79

Molecular Weight (Monoisotopic): 750.3099

AlogP: 1.27

#Rotatable Bonds: 13

Polar Surface Area: 243.52

Molecular Species: NEUTRAL

HBA: 16

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.01

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: 1.80

References

1. Wlodarchak N, Feltenberger JB, Ye Z, Beczkiewicz J, Procknow R, Yan G, King TM, Golden JE, Striker R..  (2021)  Engineering Selectivity for Reduced Toxicity of Bacterial Kinase Inhibitors Using Structure-Guided Medicinal Chemistry.,  12  (2.0): [PMID:35035774] [10.1021/acsmedchemlett.0c00580]

2. 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