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Identification
Name6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
Accession NumberDB07319
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 316.156
Monoisotopic: 315.011957992
Chemical FormulaC13H10BrN5
InChI KeyInChIKey=RXSSKAZHCZWJPP-UHFFFAOYSA-N
InChI
InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
IUPAC Name
6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
SMILES
NC1=NC(=NC(N)=N1)C1=CC2=CC=CC=C2C=C1Br
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Bromobenzene
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Triazine
  • Primary aromatic amine
  • Aryl halide
  • Aryl bromide
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9003
Caco-2 permeable+0.653
P-glycoprotein substrateNon-substrate0.7122
P-glycoprotein inhibitor INon-inhibitor0.8057
P-glycoprotein inhibitor IINon-inhibitor0.7075
Renal organic cation transporterNon-inhibitor0.8335
CYP450 2C9 substrateNon-substrate0.9016
CYP450 2D6 substrateNon-substrate0.9007
CYP450 3A4 substrateNon-substrate0.707
CYP450 1A2 substrateInhibitor0.9272
CYP450 2C9 inhibitorNon-inhibitor0.6404
CYP450 2D6 inhibitorNon-inhibitor0.7779
CYP450 2C19 inhibitorInhibitor0.6126
CYP450 3A4 inhibitorNon-inhibitor0.6925
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6183
Ames testNon AMES toxic0.7832
CarcinogenicityNon-carcinogens0.8942
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9621 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9697
hERG inhibition (predictor II)Non-inhibitor0.7013
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0564 mg/mLALOGPS
logP2.63ALOGPS
logP3.62ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)5.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area90.71 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.3 m3·mol-1ChemAxon
Polarizability28.53 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Tpr domain binding
Specific Function:
Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with v...
Gene Name:
HSP90AA1
Uniprot ID:
P07900
Molecular Weight:
84659.015 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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:20 / Updated on August 17, 2016 12:24