919

4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

Created:	2011-02-18
Last modified:	2020-06-05

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6 entries where 919 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	29

2D diagram of 919

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Chemical Component Summary
Name	4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Synonyms	DCC-2036
Systematic Name (OpenEye OEToolkits)	4-[4-[(5-tert-butyl-2-quinolin-6-yl-pyrazol-3-yl)carbamoylamino]-3-fluoro-phenoxy]-N-methyl-pyridine-2-carboxamide
Formula	C₃₀ H₂₈ F N₇ O₃
Molecular Weight	553.587
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC)c5nccc(Oc1ccc(c(F)c1)NC(=O)Nc4cc(nn4c3ccc2ncccc2c3)C(C)(C)C)c5
SMILES	CACTVS	3.370	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
Canonical SMILES	CACTVS	3.370	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
InChI	InChI	1.03	InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
InChIKey	InChI	1.03	WVXNSAVVKYZVOE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB13005
Name	Rebastinib
Groups	investigational
Description	Rebastinib has been used in trials studying the treatment of Chronic Myeloid Leukemia. It is an inhibitor of Tie2 tyrosine kinase receptor and an antineoplastic agent.
Synonyms	Rebastinib tosylate Rebastinib
Categories	Antineoplastic Agents Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Leukemia, Myelogenous, Chronic, BCR-ABL Positive, drug therapy Protein Kinase Inhibitors
CAS number	1020172-07-9

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1738757
PubChem	25066467
ChEMBL	CHEMBL1738757
ChEBI	CHEBI:62166

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.