ID: ALA5078963

Max Phase: Preclinical

Molecular Formula: C22H35NO32S4

Molecular Weight: 953.77

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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

Standard InChI: InChI=1S/C22H35NO32S4/c23-1-2-45-3-4-46-20-11(53-57(36,37)38)5(24)8(14(49-20)17(27)28)47-21-12(54-58(39,40)41)6(25)9(15(50-21)18(29)30)48-22-13(55-59(42,43)44)7(26)10(52-56(33,34)35)16(51-22)19(31)32/h5-16,20-22,24-26H,1-4,23H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,20+,21+,22+/m0/s1

Standard InChI Key: ZQYMTEZMYWSEJB-BQQTZKQXSA-N

Associated Targets(Human)

Interleukin-8 642 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

C-C motif chemokine 5 54 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

C-C motif chemokine 7 13 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

C-X-C motif chemokine 10 13 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Stromal cell-derived factor 1 156 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

C-C motif chemokine 2 131 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 953.77	Molecular Weight (Monoisotopic): 953.0025	AlogP: -7.99	#Rotatable Bonds: 21
Polar Surface Area: 517.62	Molecular Species: ZWITTERION	HBA: 26	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 33	HBD (Lipinski): 12	#RO5 Violations (Lipinski): 3
CX Acidic pKa: -2.82	CX Basic pKa: 9.45	CX LogP: -12.09	CX LogD: -24.28
Aromatic Rings: 0	Heavy Atoms: 59	QED Weighted: 0.04	Np Likeness Score: 0.64

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]