DNK333

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII G9BL4978MZ

Structure

InChI Key BHCJHYIMNHXLOM-WVDRJWPYSA-N
Smiles CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChI
InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H25Cl2F6N3O3
Molecular Weight 624.41
AlogP 6.06
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 78.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST PubMed PubMed
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
- 4.8-5.5 11.75-53.7 4.169-9.55 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 4.8 - - -
Cavia porcellus
- - 11.75-53.7 - -
Homo sapiens
- 5.5 - - -

Target Conservation

Protein: Neurokinin 1 receptor
Description: Substance-P receptor
Organism : Homo sapiens
P25103 ENSG00000115353

Cross References

Resources Reference
ChEMBL CHEMBL105060
FDA SRS G9BL4978MZ
SureChEMBL SCHEMBL868320
ZINC ZINC000003985678
CONTENTS