S-hepta-O-acetyl-lactosyl-dihydrolevoglucosene

ID: ALA4090456

Chembl Id: CHEMBL4090456

PubChem CID: 137643806

Max Phase: Preclinical

Molecular Formula: C32H42O20S

Molecular Weight: 778.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S[C@@H]3CC(=O)[C@@H]4OC[C@H]3O4)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C32H42O20S/c1-12(33)41-10-21-24(44-14(3)35)26(45-15(4)36)28(47-17(6)38)31(50-21)52-25-22(11-42-13(2)34)51-32(29(48-18(7)39)27(25)46-16(5)37)53-23-8-19(40)30-43-9-20(23)49-30/h20-32H,8-11H2,1-7H3/t20-,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-,31+,32+/m1/s1

Standard InChI Key:  SNAYEWJNMZPIIK-XAZXWFBISA-N

Alternative Forms

1. Parent:

   

   ALA4090456

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 778.74

Molecular Weight (Monoisotopic): 778.1990

AlogP: -0.58

#Rotatable Bonds: 13

Polar Surface Area: 247.32

Molecular Species: NEUTRAL

HBA: 21

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.55

CX LogD: -0.55

Aromatic Rings: ┄

Heavy Atoms: 53

QED Weighted: 0.17

Np Likeness Score: 0.89

References

1. Czubatka-Bieńkowska A, Sarnik J, Macieja A, Galita G, Witczak ZJ, Poplawski T..  (2017)  Thio-functionalized carbohydrate thiosemicarbazones and evaluation of their anticancer activity.,  27  (12): [PMID:28506752] [10.1016/j.bmcl.2017.04.051]

Source

Source(1):

• Scientific Literature