ID: ALA5075622

Max Phase: Preclinical

Molecular Formula: C10H19NO11S

Molecular Weight: 361.33

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCOCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H19NO11S/c11-1-2-19-3-4-20-10-6(13)5(12)7(22-23(16,17)18)8(21-10)9(14)15/h5-8,10,12-13H,1-4,11H2,(H,14,15)(H,16,17,18)/t5-,6-,7+,8-,10-/m1/s1

Standard InChI Key:  SCOAWBYMMFQLLG-HPFNVAMJSA-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: 361.33

Molecular Weight (Monoisotopic): 361.0679

AlogP: -3.30

#Rotatable Bonds: 9

Polar Surface Area: 195.07

Molecular Species: ZWITTERION

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.04

CX Basic pKa: 9.45

CX LogP: -3.77

CX LogD: -7.37

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.20

Np Likeness Score: 1.55

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