Identification
Name(2R)-2-({6-[benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)butan-1-ol
Accession NumberDB04776
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
(2R)-2-({6-[Benzyl(methyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-1-butanol
Aftin-4
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
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 368.4759
Monoisotopic: 368.232459548
Chemical FormulaC20H28N6O
InChI KeyYPYWONAECUVKHY-MRXNPFEDSA-N
InChI
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
IUPAC Name
(2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol
SMILES
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(=N1)N(C)CC1=CC=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Pyridoxal kinaseProteinunknownNot AvailableHumanO00764 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 Solubility0.24 mg/mLALOGPS
logP3.45ALOGPS
logP3.53ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.33ChemAxon
pKa (Strongest Basic)5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.1 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity110.38 m3·mol-1ChemAxon
Polarizability42.13 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier-0.5345
Caco-2 permeable-0.5799
P-glycoprotein substrateSubstrate0.8705
P-glycoprotein inhibitor INon-inhibitor0.8153
P-glycoprotein inhibitor IINon-inhibitor0.9217
Renal organic cation transporterNon-inhibitor0.7503
CYP450 2C9 substrateNon-substrate0.8463
CYP450 2D6 substrateNon-substrate0.7628
CYP450 3A4 substrateNon-substrate0.5059
CYP450 1A2 substrateInhibitor0.77
CYP450 2C9 inhibitorInhibitor0.5665
CYP450 2D6 inhibitorInhibitor0.7374
CYP450 2C19 inhibitorNon-inhibitor0.9045
CYP450 3A4 inhibitorNon-inhibitor0.7282
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9172
Ames testNon AMES toxic0.5774
CarcinogenicityNon-carcinogens0.8847
BiodegradationNot ready biodegradable0.9727
Rat acute toxicity2.7053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7587
hERG inhibition (predictor II)Non-inhibitor0.5529
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-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. 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-alkylaminopurines
Alternative ParentsDialkylarylamines / Benzylamines / Secondary alkylarylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds
Substituents6-alkylaminopurine / Benzylamine / Dialkylarylamine / Aminopyrimidine / Secondary aliphatic/aromatic amine / Imidolactam / Benzenoid / Monocyclic benzene moiety / Pyrimidine / N-substituted imidazole
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Required for synthesis of pyridoxal-5-phosphate from vitamin B6.
Gene Name:
PDXK
Uniprot ID:
O00764
Molecular Weight:
35102.105 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 11, 2007 11:49 / Updated on June 11, 2017 20:58