Identification
Name(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
Accession NumberDB08285
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: 354.4493
Monoisotopic: 354.216809484
Chemical FormulaC19H26N6O
InChI KeySQUNOCMDMIQIQK-OAHLLOKOSA-N
InChI
InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
IUPAC Name
(2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
SMILES
[H][C@@](CC)(CO)NC1=NC2=C(C=NN2C(NCC2=CC=CC=C2)=N1)C(C)C
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Cyclin-dependent kinase 2ProteinunknownNot AvailableHumanP24941 details
Cyclin-A2ProteinunknownNot AvailableHumanP20248 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 Solubility0.0132 mg/mLALOGPS
logP3.21ALOGPS
logP3.49ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.05ChemAxon
pKa (Strongest Basic)4.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.37 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity116.79 m3·mol-1ChemAxon
Polarizability40.38 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+0.5268
Caco-2 permeable-0.5874
P-glycoprotein substrateSubstrate0.7894
P-glycoprotein inhibitor INon-inhibitor0.7647
P-glycoprotein inhibitor IINon-inhibitor0.8771
Renal organic cation transporterNon-inhibitor0.8042
CYP450 2C9 substrateNon-substrate0.8358
CYP450 2D6 substrateNon-substrate0.7949
CYP450 3A4 substrateNon-substrate0.571
CYP450 1A2 substrateInhibitor0.8323
CYP450 2C9 inhibitorInhibitor0.6138
CYP450 2D6 inhibitorNon-inhibitor0.5727
CYP450 2C19 inhibitorNon-inhibitor0.8761
CYP450 3A4 inhibitorNon-inhibitor0.6882
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8829
Ames testNon AMES toxic0.6384
CarcinogenicityNon-carcinogens0.7073
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6033 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7847
hERG inhibition (predictor II)Non-inhibitor0.7439
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 2-benzylamino-s-triazines. These are aromatic heterocyclic compounds containing a S-triazine ring, which is N-substituted at the 2-position with a benzylamine.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassTriazines
Direct Parent2-benzylamino-s-triazines
Alternative ParentsPyrazolotriazines / Pyrazolo[1,5-a][1,3,5]triazines / Benzylamines / 1,3,5-triazine-2,4-diamines / Secondary alkylarylamines / 1,3,5-triazines / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols
Substituents2-benzylamino-s-triazine / Pyrazolotriazine / Pyrazolo[1,5-a][1,3,5]triazine / Benzylamine / 2,4-diamine-s-triazine / Secondary aliphatic/aromatic amine / Monocyclic benzene moiety / Benzenoid / 1,3,5-triazine / Azole
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, NPAT, EZH2. Interacts with cyclins A, B1, B3, D, or E. Triggers duplication of centrosomes and DNA. Acts at the G1-S transition to promote the E2F transcriptional program and the initiation of DNA synt...
Gene Name:
CDK2
Uniprot ID:
P24941
Molecular Weight:
33929.215 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:
Not Available
Specific Function:
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
Gene Name:
CCNA2
Uniprot ID:
P20248
Molecular Weight:
48550.365 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