AZ13824374   Click here for help

GtoPdb Ligand ID: 11939

Synonyms: AZ-13824374 | compound 5 [ PMID: 35133824]
PDB Ligand
Compound class: Synthetic organic
Comment: AZ13824374 is an inhibitor of the chromatin modifting enzyme ATPase family AAA domain containing 2 (ATAD2) [1]. It is active in vitro and was designed for potential anti-tumour activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 107.76
Molecular weight 562.32
XLogP 5.02
No. Lipinski's rules broken 1
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Canonical SMILES O=C1N[C@H](C(C)C)[C@@H]2N([C@H]1Cc1c2cccc1)C(=O)c1cc(NC2CCN(CC2)CC(F)(C)C)c2n(n1)c(C)nn2
Isomeric SMILES Cc1nnc2n1nc(cc2NC1CCN(CC1)CC(C)(C)F)C(=O)N1[C@H]2Cc3ccccc3[C@@H]1[C@H](NC2=O)C(C)C
InChI InChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26,32H,10-14,16H2,1-5H3,(H,33,40)/t24-,25+,26+/m0/s1
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
AZ-13824374 | compound 5 [ PMID: 35133824]
Database Links Click here for help
GtoPdb PubChem SID 461663494
PubChem CID 162422438
RCSB PDB Ligand 96L
Search Google for chemical match using the InChIKey NGXAMXNWIHBLBN-JIMJEQGWSA-N
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