ML323   Click here for help

GtoPdb Ligand ID: 7898

Synonyms: ML 323 | ML-323
Compound class: Synthetic organic
Comment: USP1/UAF1 deubiquitinase inhibitor with anticancer activity
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 68
Molecular weight 384.21
XLogP 4.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cnc(nc1NCc1ccc(cc1)n1nncc1)c1ccccc1C(C)C
Isomeric SMILES Cc1cnc(nc1NCc1ccc(cc1)n1nncc1)c1ccccc1C(C)C
InChI InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
InChI Key VUIRVWPJNKZOSS-UHFFFAOYSA-N
References
1. Dexheimer TS, Rosenthal AS, Luci DK, Liang Q, Villamil MA, Chen J, Sun H, Kerns EH, Simeonov A, Jadhav A et al.. (2014)
Synthesis and Structure-Activity Relationship Studies of N-Benzyl-2-phenylpyrimidin-4-amine Derivatives as Potent USP1/UAF1 Deubiquitinase Inhibitors with Anticancer Activity against Nonsmall Cell Lung Cancer.
J Med Chem, 57 (19): 8099-110. [PMID:25229643]