FASITIBANT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 0WL827Z7AE
EPA CompTox DTXSID30236032

Structure

InChI Key FQVSDHOWSLEEKJ-LJAQVGFWSA-N
Smiles Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1
InChI
InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H49Cl2N6O6S+
Molecular Weight 764.8
AlogP 4.05
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 144.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 51.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Bradykinin receptor
- - 0.05012-0.05012 0.05012-0.05012 52-96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - 0.05012-0.05012 0.05012-0.05012 52-96

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL218427
DrugBank DB15646
FDA SRS 0WL827Z7AE
PubChem 11498853
SureChEMBL SCHEMBL2641709
CONTENTS