henatinib   Click here for help

GtoPdb Ligand ID: 9930

Synonyms: compound 25 [PMID: 21028894]
Compound class: Synthetic organic
Comment: Henatinib is a kinase inhibitor with some selectivity for VEGFR2 (KDR). Discovery was reported by Cho et al. (2010), the same article that disclosed famitinib [1]. The name henatinib is linked to the structure of 'compound 25' in the article by Gu et al. (2010) that describes a method for detecting and quantifying henatinib maleate in rat plasma [2].
Henatinib is a 'pseudo' INN, that takes the form of an INN for a kinase inhibitor, but has not been submitted to the World Health Organisation for ratification.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 97.9
Molecular weight 468.22
XLogP 1.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CN1CCCc2c(C1=O)c(C)c([nH]2)C=C1C(=O)Nc2c1cc(F)cc2)CN1CCOCC1
Isomeric SMILES O[C@@H](CN1CCCc2c(C1=O)c(C)c([nH]2)/C=C/1\C(=O)Nc2c1cc(F)cc2)CN1CCOCC1
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
InChI Key MCTXSDCWFQAGFS-UEXNTNOUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
Synonyms Click here for help
compound 25 [PMID: 21028894]
Database Links Click here for help
ChEMBL Ligand CHEMBL1277072
GtoPdb PubChem SID 363894224
PubChem CID 25116064
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