HENATINIB

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Search structure


Synonyms	Henatinib
Status
Molecule Category	UNKNOWN
UNII	TE20GB753F
EPA CompTox	DTXSID30154146


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

Structure


InChI Key	MCTXSDCWFQAGFS-UEXNTNOUSA-N
Smiles	Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2
InChI	InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H29FN4O4
Molecular Weight	468.53
AlogP	2.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	97.9
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	34.0

Bioactivity

Mechanism of Action	Action	Reference
Vascular endothelial growth factor receptor 2 inhibitor	INHIBITOR	DOI Other


Protein: Vascular endothelial growth factor receptor 2 Description: Vascular endothelial growth factor receptor 2 Organism : Homo sapiens P35968 ENSG00000128052

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family	-	11	-	-	-
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family	-	26-27	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of c-Kit after 30 mins by ELISA	None	8.0 nM
Inhibition of human VEGFR2 after 30 mins by ELISA	Homo sapiens	27.0 nM
Inhibition of human PDGFRbeta after 30 mins by ELISA	Homo sapiens	11.0 nM
Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method	Homo sapiens	26.0 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL1277072
DrugBank	DB13019
FDA SRS	TE20GB753F
Guide to Pharmacology	9930
PubChem	25116064
SureChEMBL	SCHEMBL13415507

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).