zavondemstat   Click here for help

GtoPdb Ligand ID: 12807

Synonyms: Example 187 [WO2015200709A1]
Compound class: Synthetic organic
Comment: The INN record for zavondemstat describes it as a lysine-specific histone demethylase 4 (KDM4) inhibitor. Zavondemstat was developed for antineoplastic potential. The chemical structure provided for the INN matches example 187 in Quanticel Pharmaceuticals' patent WO2015200709A1 [1]. It was tested for inhibitory activity against KDM4C (JMJD2C) and KDM6B (JMJD3) in the analysis provided in the patent.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 74.16
Molecular weight 431.53
XLogP 3.56
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)C1=CC=C(C=C1)N(C)C2=CC=C3[C@@H](CCOC3=C2)CNC4=CN=CC=C4C(=O)O
Isomeric SMILES CN(C1=CC=C(C=C1)C(C)C)C2=CC3=C([C@@H](CCO3)CNC=4C=NC=CC4C(=O)O)C=C2
InChI InChI=1S/C26H29N3O3/c1-17(2)18-4-6-20(7-5-18)29(3)21-8-9-22-19(11-13-32-25(22)14-21)15-28-24-16-27-12-10-23(24)26(30)31/h4-10,12,14,16-17,19,28H,11,13,15H2,1-3H3,(H,30,31)/t19-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
Synonyms Click here for help
Example 187 [WO2015200709A1]
Database Links Click here for help
BindingDB Ligand 293845
CAS Registry No. 1851412-93-5 (source: WHO INN record)
GtoPdb PubChem SID 483123355
PubChem CID 118597685
Search Google for chemical match using the InChIKey NDVITLLKZQXKGU-IBGZPJMESA-N
Search Google for chemicals with the same backbone NDVITLLKZQXKGU
UniChem Compound Search for chemical match using the InChIKey NDVITLLKZQXKGU-IBGZPJMESA-N
UniChem Connectivity Search for chemical match using the InChIKey NDVITLLKZQXKGU-IBGZPJMESA-N