7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide

Identification

Generic Name
7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
DrugBank Accession Number
DB07043
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 407.4722
Monoisotopic: 407.218206467
Chemical Formula
C20H25N9O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDNA ligaseNot AvailableEnterococcus faecalis (strain ATCC 700802 / V583)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-arylpiperazines
Alternative Parents
Pyrido[2,3-d]pyrimidines / Pyrimidinecarboxamides / Pyridinecarboxylic acids and derivatives / Dialkylarylamines / Aminopyridines and derivatives / Aminopyrimidines and derivatives / Imidolactams / Vinylogous amides / Heteroaromatic compounds / Amino acids and derivatives
show 7 more
Substituents
Amine / Amino acid or derivatives / Aminopyridine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Dialkylarylamine / Heteroaromatic compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CKLCIJCZOIDJQU-UHFFFAOYSA-N
InChI
InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)
IUPAC Name
7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILES
CC(C)(C)C1=NC(N2CCN(CC2)C2=NC=CC=N2)=C2C=C(C(N)=O)C(N)=NC2=N1

References

General References
Not Available
PubChem Compound
25023707
PubChem Substance
99443514
ChemSpider
25060634
ZINC
ZINC000053683800
PDBe Ligand
3BD
PDB Entries
3bab

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.105 mg/mLALOGPS
logP2.55ALOGPS
logP3.45Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.64Chemaxon
pKa (Strongest Basic)3.21Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area140.04 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity118.54 m3·mol-1Chemaxon
Polarizability44.05 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7616
Caco-2 permeable-0.6225
P-glycoprotein substrateSubstrate0.8006
P-glycoprotein inhibitor IInhibitor0.6414
P-glycoprotein inhibitor IINon-inhibitor0.5442
Renal organic cation transporterNon-inhibitor0.6717
CYP450 2C9 substrateNon-substrate0.8636
CYP450 2D6 substrateNon-substrate0.7024
CYP450 3A4 substrateSubstrate0.7062
CYP450 1A2 substrateNon-inhibitor0.7007
CYP450 2C9 inhibitorNon-inhibitor0.603
CYP450 2D6 inhibitorNon-inhibitor0.7853
CYP450 2C19 inhibitorNon-inhibitor0.5087
CYP450 3A4 inhibitorNon-inhibitor0.7664
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6153
Ames testNon AMES toxic0.6107
CarcinogenicityNon-carcinogens0.8651
BiodegradationNot ready biodegradable0.9959
Rat acute toxicity2.7178 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9391
hERG inhibition (predictor II)Inhibitor0.9306
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-caa8e639330a7988a6c8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0009500000-0f1ce1bad6e51acde4aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0009200000-88bb40c3e84968524a58
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0005900000-7fe0fe1ea1c3c19c6bc4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00el-0149000000-da83c3dfefeb40105332
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fi9-0029000000-9999cb53ae04a2271da9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.73505
predicted
DeepCCS 1.0 (2019)
[M+H]+197.09305
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.4843
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Enterococcus faecalis (strain ATCC 700802 / V583)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
DNA ligase that catalyzes the formation of phosphodiester linkages between 5'-phosphoryl and 3'-hydroxyl groups in double-stranded DNA using NAD as a coenzyme and as the energy source for the react...
Gene Name
ligA
Uniprot ID
Q837V6
Uniprot Name
DNA ligase
Molecular Weight
75583.155 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52