6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE

Identification

Name
6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
Accession Number
DB07319
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 316.156
Monoisotopic: 315.011957992
Chemical Formula
C13H10BrN5
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
13373715
PubChem Substance
99443790
ChemSpider
14911948
BindingDB
81729
HET
A56
PDB Entries
2qf6

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0564 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
1,3,5-triazine-2,4-diamines / Aryl bromides / 1,3,5-triazines / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organobromides / Hydrocarbon derivatives
Substituents
Naphthalene / 2,4-diamine-s-triazine / Amino-1,3,5-triazine / Aminotriazine / Aryl bromide / Aryl halide / 1,3,5-triazine / Triazine / Heteroaromatic compound / Azacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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. Under...
Gene Name
HSP90AA1
Uniprot ID
P07900
Uniprot Name
Heat shock protein HSP 90-alpha
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]

Drug created on September 15, 2010 15:20 / Updated on December 01, 2017 15:49