NDPPC   Click here for help

GtoPdb Ligand ID: 12846

Compound class: Synthetic organic
Comment: NDPPC is reported to interact with human p38α mitogen-activated protein kinase (p38α; a negative regulator of the cell cycle), and to act as an inhibitor of p38α function [1]. It is shown to augment cardiomyocyte cycle induction by a set of four cell cycle factors (CDK1, CDK4, cyclin B1, and cyclin D1) whose overexpression promotes cardiomyocyte cell cycle progression and division, which indicates potential for this mechanism in heart failure treatment.
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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 4
Topological polar surface area 75.32
Molecular weight 327.45
XLogP 1.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC(=NC(=C1)C)NC(=S)N2CCN(CC2)C3=CC=NC=C3
Isomeric SMILES CC1=CC(=NC(=C1)C)NC(=S)N2CCN(CC2)C3=CC=NC=C3
InChI InChI=1S/C17H21N5S/c1-13-11-14(2)19-16(12-13)20-17(23)22-9-7-21(8-10-22)15-3-5-18-6-4-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,23)
InChI Key ITLPIAAGIQAGRA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4,6-dimethylpyridin-2-yl)-4-pyridin-4-ylpiperazine-1-carbothioamide
Database Links Click here for help
BindingDB Ligand 195607
CAS Registry No. 1914971-16-6 (source: PubChem)
ChEMBL Ligand CHEMBL3559931
GtoPdb PubChem SID 483123394
PubChem CID 49853203
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UniChem Connectivity Search for chemical match using the InChIKey ITLPIAAGIQAGRA-UHFFFAOYSA-N