NAV

N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide

Identification

Generic Name
N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
DrugBank Accession Number
DB07041
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 428.4864
Monoisotopic: 428.196074042
Chemical Formula
C24H24N6O2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDNA ligaseNot AvailableEnterococcus faecalis (strain ATCC 700802 / V583)
UDNA ligaseNot AvailableHaemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Diarylethers / Pyrido[2,3-d]pyrimidines / Benzamides / Benzoyl derivatives / Phenol ethers / Phenoxy compounds / Aminopyrimidines and derivatives / Imidolactams / Pyridines and derivatives / Heteroaromatic compounds
show 7 more
Substituents
Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzoic acid or derivatives / Benzoyl / Carboxamide group / Carboxylic acid derivative
show 21 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
FDJWFDQRPKKBFA-UHFFFAOYSA-N
InChI
InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
IUPAC Name
N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide
SMILES
CC(C)(CNC(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C1=NC2=NC(N)=NC(N)=C2C=C1

References

General References
Not Available
PubChem Compound
25023705
PubChem Substance
99443512
ChemSpider
25060633
ZINC
ZINC000053683794
PDBe Ligand
3B9
PDB Entries
3ba9 / 3bac

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 Solubility0.00579 mg/mLALOGPS
logP3.8ALOGPS
logP3.86Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)14.89Chemaxon
pKa (Strongest Basic)2.86Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area129.04 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity125.96 m3·mol-1Chemaxon
Polarizability45.28 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9649
Caco-2 permeable-0.6147
P-glycoprotein substrateSubstrate0.5728
P-glycoprotein inhibitor INon-inhibitor0.5966
P-glycoprotein inhibitor IIInhibitor0.5447
Renal organic cation transporterNon-inhibitor0.84
CYP450 2C9 substrateNon-substrate0.8725
CYP450 2D6 substrateNon-substrate0.7748
CYP450 3A4 substrateSubstrate0.6098
CYP450 1A2 substrateInhibitor0.5275
CYP450 2C9 inhibitorInhibitor0.5317
CYP450 2D6 inhibitorNon-inhibitor0.7731
CYP450 2C19 inhibitorInhibitor0.5459
CYP450 3A4 inhibitorNon-inhibitor0.733
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5386
Ames testNon AMES toxic0.6013
CarcinogenicityNon-carcinogens0.897
BiodegradationNot ready biodegradable0.9955
Rat acute toxicity2.6329 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9868
hERG inhibition (predictor II)Non-inhibitor0.6761
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, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0020900000-c79cbd1a8015154f76e8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-0070900000-54bc328833e8da12da9c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01u0-1216900000-e28a3e00491263b6021c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0480900000-b6cd552a00c74cff7070
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9203100000-fb36cf46d1087c589f2e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0jdj-1934500000-02d7ea1d85ae27057613
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]-193.81456
predicted
DeepCCS 1.0 (2019)
[M+H]+196.21013
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.12263
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. DNA ligase
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]
Details2. DNA ligase
Kind
Protein
Organism
Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
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
P43813
Uniprot Name
DNA ligase
Molecular Weight
74041.775 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