Identification
Name2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE
Accession NumberDB08325
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 346.815
Monoisotopic: 346.130886967
Chemical FormulaC16H19ClN6O
InChI KeyXZEFMZCNXDQXOZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
IUPAC Name
2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(propan-2-yl)-6,9-dihydro-3H-purin-2-yl]amino}ethan-1-ol
SMILES
CC(C)N1C=NC2=C1NC(NCCO)=N\C2=N/C1=CC=CC(Cl)=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Casein kinase I isoform gamma-1ProteinunknownNot AvailableHumanQ9HCP0 details
Tyrosine-protein kinase MerProteinunknownNot AvailableHumanQ12866 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.307 mg/mLALOGPS
logP2.21ALOGPS
logP2.14ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)10.32ChemAxon
pKa (Strongest Basic)6.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.83 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.47 m3·mol-1ChemAxon
Polarizability36.98 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9652
Blood Brain Barrier+0.5619
Caco-2 permeable-0.6067
P-glycoprotein substrateSubstrate0.8168
P-glycoprotein inhibitor INon-inhibitor0.8117
P-glycoprotein inhibitor IIInhibitor0.5051
Renal organic cation transporterInhibitor0.6092
CYP450 2C9 substrateNon-substrate0.7355
CYP450 2D6 substrateNon-substrate0.7661
CYP450 3A4 substrateSubstrate0.5351
CYP450 1A2 substrateInhibitor0.5992
CYP450 2C9 inhibitorNon-inhibitor0.6303
CYP450 2D6 inhibitorNon-inhibitor0.5606
CYP450 2C19 inhibitorNon-inhibitor0.8408
CYP450 3A4 inhibitorInhibitor0.5073
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8475
Ames testNon AMES toxic0.6477
CarcinogenicityNon-carcinogens0.8753
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6124 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6578
hERG inhibition (predictor II)Non-inhibitor0.5769
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassImidazopyrimidines
Direct Parent6-aminopurines
Alternative ParentsAniline and substituted anilines / Secondary alkylarylamines / Chlorobenzenes / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Alkanolamines
Substituents6-aminopurine / Aniline or substituted anilines / Aminopyrimidine / Chlorobenzene / Secondary aliphatic/aromatic amine / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Imidolactam
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of proteins. Participates in Wnt signaling. Regulates fast synaptic transmission mediated by glutamate (By similarity). Phosphorylates CLSPN.
Gene Name:
CSNK1G1
Uniprot ID:
Q9HCP0
Molecular Weight:
48510.965 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Transmembrane receptor protein tyrosine kinase activity
Specific Function:
Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to several ligands including LGALS3, TUB, TULP1 or GAS6. Regulates many physiological processes including cell survival, migration, differentiation, and phagocytosis of apoptotic cells (efferocytosis). Ligand binding at the cell surface induces autophosphorylation of MERTK on its intrace...
Gene Name:
MERTK
Uniprot ID:
Q12866
Molecular Weight:
110248.12 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 15:30 / Updated on June 11, 2017 21:16