C3TD879   Click here for help

GtoPdb Ligand ID: 13171

Synonyms: C3TD-879 | compound 58 [PMID: 38330278]
Compound class: Synthetic organic
Comment: C3TD879 is a Type I inhibitor of citron rho-interacting serine/threonine kinase (CIT; citron kinase) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 79.51
Molecular weight 364.48
XLogP 2.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C(C=CC(=C1)NC(=O)[C@@H](CC(C)(C)C)N)C2=CC=NC3=C2C=C(C)N3
Isomeric SMILES N[C@@H](C(=O)NC1=CC(=C(C=C1)C2=C3C(=NC=C2)NC(=C3)C)C)CC(C)(C)C
InChI InChI=1S/C22H28N4O/c1-13-10-15(26-21(27)19(23)12-22(3,4)5)6-7-16(13)17-8-9-24-20-18(17)11-14(2)25-20/h6-11,19H,12,23H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChI Key ODOJVROSIRINJT-LJQANCHMSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
citron rho-interacting serine/threonine kinase Hs Inhibitor Inhibition >8.0 pKd - 1
pKd >8.0 (Kd <1x10-8 M) [1]
Description: Binding affinity
citron rho-interacting serine/threonine kinase Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.2x10-8 M) [1]
Description: Catalytic inhibition in a biochemical assay.