DNK333

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Search structure


Synonyms	Dnk333
Status
Molecule Category	UNKNOWN
UNII	G9BL4978MZ


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

Mechanism of Action	Action	Reference
Neurokinin 1 receptor antagonist	ANTAGONIST	PubMed PubMed


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

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	-	5	12	10	-

Assay Description	Organism	Bioactivity	Reference
In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand	Bos taurus	4.8 nM
In vitro relative antagonist potency towards guinea pig Tachykinin receptor 1	Cavia porcellus	11.75 nM
In vitro binding affinity towards Human Tachykinin receptor 1	None	4.169 nM
In vitro relative antagonist potency towards guinea pig Tachykinin receptor 2	Cavia porcellus	53.7 nM
In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand	Homo sapiens	5.5 nM
In vitro binding affinity towards Human Tachykinin receptor 2	None	9.55 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL105060
FDA SRS	G9BL4978MZ
SureChEMBL	SCHEMBL868320
ZINC	ZINC000003985678

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).