KDM5 inhibitor N71   Click here for help

GtoPdb Ligand ID: 10141

Compound class: Synthetic organic
Comment: N71 is a potent, selective and irreversible inhibitor of the protein lysine demethylases KDM5A and KDM5B [2]. It was designed to interact and form a covalent bond with Cys481 of KDM5 enzymes which is a cysteine residue that is located near the enzymes' active site that is present in all 4 KDM5 family enzymes but not in other dioxygenases such as the KDM4 and KDM6 histone demethylases [1]. KDM5A and KDM5B are known oncogenic drivers whose inhibition is of interest to those developing novel anti-cancer therapeutics.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 123.24
Molecular weight 522.23
XLogP 2.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(CC=CC(=O)Nc1cccc(c1)C(c1cc2c(s1)c(ccn2)C(=O)O)OCCN1CCCCC1)C
Isomeric SMILES CN(C/C=C/C(=O)Nc1cccc(c1)C(c1cc2c(s1)c(ccn2)C(=O)O)OCCN1CCCCC1)C
InChI InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+
InChI Key KIIDGZQVWULCMZ-JXMROGBWSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 381118851
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