sodium 4-hydroxy-3-(3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl)phenyl sulfate

ID: ALA518564

Chembl Id: CHEMBL518564

PubChem CID: 21774110

Max Phase: Preclinical

Molecular Formula: C31H45NaO5S

Molecular Weight: 530.77

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(OS(=O)(=O)[O-])ccc1O.[Na+]

Standard InChI:  InChI=1S/C31H46O5S.Na/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)17-10-18-28(6)19-20-29-23-30(21-22-31(29)32)36-37(33,34)35;/h11,13,15,17,19,21-23,32H,7-10,12,14,16,18,20H2,1-6H3,(H,33,34,35);/q;+1/p-1/b25-13+,26-15+,27-17+,28-19+;

Standard InChI Key:  LEWAKXCOPJBHOG-OTSBZYCPSA-M

Associated Targets(Human)

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Npy1r Neuropeptide Y receptor type 1 (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pol Human immunodeficiency virus type 1 integrase (9041 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: 530.77Molecular Weight (Monoisotopic): 530.3066AlogP: 8.99#Rotatable Bonds: 16
Polar Surface Area: 83.83Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: -1.96CX Basic pKa: CX LogP: 9.26CX LogD: 6.88
Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.16Np Likeness Score: 1.22

References

1. Bifulco G, Bruno I, Minale L, Riccio R, Debitus C, Bourdy G, Vassas A, Lavayre J.  (1995)  Bioactive Prenylhydroquinone Sulfates and a Novel C 31 Furanoterpene Alcohol Sulfate from the Marine Sponge, Ircinia Sp. ,  58  (9): [10.1021/np50123a017]

Source