sodium 6-(ethyl(2-oxo-2-(2-((2S,3S,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-(sulfonatooxymethyl)tetrahydro-2H-pyran-2-yloxy)ethylamino)ethyl)amino)-6-oxohexanoate

ID: ALA2087909

Chembl Id: CHEMBL2087909

PubChem CID: 70693275

Max Phase: Preclinical

Molecular Formula: C18H27N2Na5O22S4

Molecular Weight: 756.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C18H32N2O22S4.5Na/c1-2-20(13(22)5-3-4-6-14(23)24)9-12(21)19-7-8-37-18-17(42-46(34,35)36)16(41-45(31,32)33)15(40-44(28,29)30)11(39-18)10-38-43(25,26)27;;;;;/h11,15-18H,2-10H2,1H3,(H,19,21)(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;/q;5*+1/p-5/t11-,15-,16+,17+,18+;;;;;/m1...../s1

Standard InChI Key:  YSDOFBBEAYKWOA-UNUHPMSBSA-I

Associated Targets(Human)

FGF1 Tchem Acidic fibroblast growth factor (146 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FGF2 Tchem Basic fibroblast growth factor (185 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VEGFA Tclin Vascular endothelial growth factor A (159 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 756.71Molecular Weight (Monoisotopic): 756.0330AlogP: -3.28#Rotatable Bonds: 21
Polar Surface Area: 359.57Molecular Species: ACIDHBA: 17HBD: 6
#RO5 Violations: 3HBA (Lipinski): 24HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: -3.03CX Basic pKa: CX LogP: -11.13CX LogD: -15.30
Aromatic Rings: Heavy Atoms: 46QED Weighted: 0.05Np Likeness Score: 0.20

References

1. Liu L, Li C, Cochran S, Feder D, Guddat LW, Ferro V..  (2012)  A focused sulfated glycoconjugate Ugi library for probing heparan sulfate-binding angiogenic growth factors.,  22  (19): [PMID:22929233] [10.1016/j.bmcl.2012.08.001]

Source