ID: ALA5082502

Max Phase: Preclinical

Molecular Formula: C22H35NO20

Molecular Weight: 633.51

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](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H35NO20/c23-1-2-37-3-4-38-20-10(29)7(26)12(15(42-20)18(33)34)40-22-11(30)8(27)13(16(43-22)19(35)36)39-21-9(28)5(24)6(25)14(41-21)17(31)32/h5-16,20-22,24-30H,1-4,23H2,(H,31,32)(H,33,34)(H,35,36)/t5-,6-,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,20+,21+,22+/m0/s1

Standard InChI Key:  NMWXIQVXAJOCSZ-XLWQTZEDSA-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: 633.51

Molecular Weight (Monoisotopic): 633.1752

AlogP: -7.30

#Rotatable Bonds: 13

Polar Surface Area: 344.14

Molecular Species: ZWITTERION

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.62

CX Basic pKa: 9.44

CX LogP: -8.36

CX LogD: -14.92

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: 0.92

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