ID: ALA5084390

Max Phase: Preclinical

Molecular Formula: C28H43NO26

Molecular Weight: 809.63

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCOCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C28H43NO26/c29-1-2-47-3-4-48-25-11(36)7(32)14(18(53-25)22(41)42)50-27-13(38)9(34)16(20(55-27)24(45)46)51-28-12(37)8(33)15(19(54-28)23(43)44)49-26-10(35)5(30)6(31)17(52-26)21(39)40/h5-20,25-28,30-38H,1-4,29H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14-,15-,16-,17+,18+,19+,20+,25+,26+,27+,28+/m0/s1

Standard InChI Key:  XLLOQUXCLFGRHW-JCOSJTSTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 809.63

Molecular Weight (Monoisotopic): 809.2073

AlogP: -9.38

#Rotatable Bonds: 16

Polar Surface Area: 440.36

Molecular Species: ZWITTERION

HBA: 23

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 27

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.48

CX Basic pKa: 9.44

CX LogP: -9.77

CX LogD: -19.86

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.06

Np Likeness Score: 0.72

References

1. Shanthamurthy CD, Leviatan Ben-Arye S, Kumar NV, Yehuda S, Amon R, Woods RJ, Padler-Karavani V, Kikkeri R..  (2021)  Heparan Sulfate Mimetics Differentially Affect Homologous Chemokines and Attenuate Cancer Development.,  64  (6.0): [PMID:33683903] [10.1021/acs.jmedchem.0c01800]

Source

Source(1):

• Scientific Literature