NAV

5-methyl-6-phenylquinazoline-2,4-diamine

Identification

Generic Name
5-methyl-6-phenylquinazoline-2,4-diamine
DrugBank Accession Number
DB08317
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 250.2985
Monoisotopic: 250.121846468
Chemical Formula
C15H14N4
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
UBiotin carboxylaseNot AvailableEscherichia coli (strain K12)
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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Monocyclic benzene moiety / 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
HUCOXWPHDFINIW-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)
IUPAC Name
5-methyl-6-phenylquinazoline-2,4-diamine
SMILES
CC1=C(C=CC2=NC(N)=NC(N)=C12)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
25271556
PubChem Substance
99444788
ChemSpider
25058003
BindingDB
32644
PDBe Ligand
OA4
PDB Entries
2w6p

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 Solubility0.0455 mg/mLALOGPS
logP2.64ALOGPS
logP3.2Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)17.01Chemaxon
pKa (Strongest Basic)7.54Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area77.82 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity78.64 m3·mol-1Chemaxon
Polarizability27.59 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8895
Caco-2 permeable+0.6792
P-glycoprotein substrateNon-substrate0.6403
P-glycoprotein inhibitor INon-inhibitor0.8445
P-glycoprotein inhibitor IINon-inhibitor0.7631
Renal organic cation transporterNon-inhibitor0.857
CYP450 2C9 substrateNon-substrate0.8331
CYP450 2D6 substrateNon-substrate0.8895
CYP450 3A4 substrateNon-substrate0.7196
CYP450 1A2 substrateInhibitor0.9726
CYP450 2C9 inhibitorNon-inhibitor0.9181
CYP450 2D6 inhibitorNon-inhibitor0.8844
CYP450 2C19 inhibitorNon-inhibitor0.8051
CYP450 3A4 inhibitorNon-inhibitor0.8339
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5815
Ames testNon AMES toxic0.7701
CarcinogenicityNon-carcinogens0.9056
BiodegradationNot ready biodegradable0.9928
Rat acute toxicity2.8217 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9616
hERG inhibition (predictor II)Non-inhibitor0.6958
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-MSsplash10-0ab9-0290000000-ffe69a5612d3f8784e4d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-4c84ef4cdda64122b307
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-59c6048817a1dfd025cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-8ddbe02ccc1c7c883867
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-802cb89d710c56fccae0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-0940000000-66e2f6c7e79c84d6597e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-7690000000-a4585c4872b467522ad0
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]-159.12181
predicted
DeepCCS 1.0 (2019)
[M+H]+161.47981
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.57295
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. Biotin carboxylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 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