NAV

1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Identification

Generic Name
1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
DrugBank Accession Number
DB08300
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 275.3079
Monoisotopic: 275.117095441
Chemical Formula
C16H13N5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformNot AvailableHumans
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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Pyrazolo[3,4-d]pyrimidines / Aminopyrimidines and derivatives / Imidolactams / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Naphthalene / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UOKGZPYGRJDACN-UHFFFAOYSA-N
InChI
InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
IUPAC Name
1-methyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES
CN1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CC=C2C=C1

References

General References
Not Available
PubChem Compound
24905144
PubChem Substance
99444771
ChemSpider
24605315
BindingDB
123756
ChEMBL
CHEMBL1234815
ZINC
ZINC000020149030
PDBe Ligand
NPZ
PDB Entries
3ene

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 Solubility0.0494 mg/mLALOGPS
logP2.58ALOGPS
logP2.65Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)19.68Chemaxon
pKa (Strongest Basic)3.81Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.62 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity94.13 m3·mol-1Chemaxon
Polarizability29.74 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+0.9591
Caco-2 permeable+0.7476
P-glycoprotein substrateNon-substrate0.6993
P-glycoprotein inhibitor INon-inhibitor0.9154
P-glycoprotein inhibitor IINon-inhibitor0.7201
Renal organic cation transporterNon-inhibitor0.7445
CYP450 2C9 substrateNon-substrate0.8239
CYP450 2D6 substrateNon-substrate0.8893
CYP450 3A4 substrateNon-substrate0.5679
CYP450 1A2 substrateInhibitor0.9003
CYP450 2C9 inhibitorNon-inhibitor0.8971
CYP450 2D6 inhibitorNon-inhibitor0.8921
CYP450 2C19 inhibitorInhibitor0.8391
CYP450 3A4 inhibitorNon-inhibitor0.6117
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7547
Ames testAMES toxic0.8681
CarcinogenicityNon-carcinogens0.8964
BiodegradationNot ready biodegradable0.9962
Rat acute toxicity2.3214 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9428
hERG inhibition (predictor II)Non-inhibitor0.7871
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000t-0190000000-1fa2f56cccde68516766
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-ea21badc4cf0cd8344e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-88f0e8d72d2d1691dc36
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-08415a81f389b7a0b30f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-97b17fb707b6c57139c9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-4b2a0205db56dc23c7a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0790000000-72705e0499e86a220e30
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]-159.79779
predicted
DeepCCS 1.0 (2019)
[M+H]+162.15579
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.369
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Phosphoinositide-3-kinase (PI3K) that phosphorylates PtdIns(4,5)P2 (Phosphatidylinositol 4,5-bisphosphate) to generate phosphatidylinositol 3,4,5-trisphosphate (PIP3). PIP3 plays a key role by recr...
Gene Name
PIK3CG
Uniprot ID
P48736
Uniprot Name
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Molecular Weight
126452.625 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 21:30 / Updated at June 12, 2020 16:52