ID: ALA5087821

Max Phase: Preclinical

Molecular Formula: C16H27NO14

Molecular Weight: 457.39

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

Standard InChI:  InChI=1S/C16H27NO14/c17-1-2-27-3-4-28-15-9(22)7(20)10(12(31-15)14(25)26)29-16-8(21)5(18)6(19)11(30-16)13(23)24/h5-12,15-16,18-22H,1-4,17H2,(H,23,24)(H,25,26)/t5-,6-,7+,8+,9+,10-,11+,12+,15+,16+/m0/s1

Standard InChI Key:  JAZUKQXVKRCSTI-AFZWUWRASA-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: 457.39

Molecular Weight (Monoisotopic): 457.1432

AlogP: -5.21

#Rotatable Bonds: 10

Polar Surface Area: 247.92

Molecular Species: ZWITTERION

HBA: 13

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.84

CX Basic pKa: 9.44

CX LogP: -6.80

CX LogD: -9.98

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.14

Np Likeness Score: 1.28

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