SPERGUALIN

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Synonyms
Status
Molecule Category Free-form
UNII 987K1SBI71
EPA CompTox DTXSID30432754

Structure

InChI Key NXLUTEDAEFXMQR-BJKOFHAPSA-N
Smiles O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12
InChI
InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H24ClF6N3O2
Molecular Weight 619.99
AlogP 7.57
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 62.3
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 43.0

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) Neurokinin receptor
- 0.07943-12.59 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.07943 - - -
Meriones unguiculatus
- 12.59 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1765508
FDA SRS 987K1SBI71
PubChem 15916864
SureChEMBL SCHEMBL155207
ZINC ZINC000003946509
CONTENTS