PD173074   Click here for help

GtoPdb Ligand ID: 5037

Synonyms: PD 173074 | PD-173074
PDB Ligand
Compound class: Synthetic organic

PD173074 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 113.53
Molecular weight 523.33
XLogP 4.52
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CCN(CCCCNc1ncc2c(n1)nc(c(c2)c1cc(OC)cc(c1)OC)NC(=O)NC(C)(C)C)CC
Isomeric SMILES CCN(CCCCNc1ncc2c(n1)nc(c(c2)c1cc(OC)cc(c1)OC)NC(=O)NC(C)(C)C)CC
InChI InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
InChI Key DXCUKNQANPLTEJ-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-tert-butyl-1-(2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea
Synonyms Click here for help
PD 173074 | PD-173074
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-2038919
Reactome Reaction Reactome logo R-HSA-2077424, R-HSA-1839039, R-HSA-2077420, R-HSA-2029992, R-HSA-2023462, R-HSA-2046363
Other databases
CAS Registry No. 219580-11-7 (source: Scifinder)
ChEMBL Ligand CHEMBL189584
GtoPdb PubChem SID 178101733
PubChem CID 1401
RCSB PDB Ligand PD1
Search Google for chemical match using the InChIKey DXCUKNQANPLTEJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DXCUKNQANPLTEJ
UniChem Compound Search for chemical match using the InChIKey DXCUKNQANPLTEJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DXCUKNQANPLTEJ-UHFFFAOYSA-N

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MedChemExpress
PD173074 (links to external site)
Cat. No. HY-10321