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Identification
NameN-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
Accession NumberDB07164
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: 252.2746
Monoisotopic: 252.112344414
Chemical FormulaC13H12N6
InChI KeyInChIKey=CAGHIASAHLPQMS-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)
IUPAC Name
N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine
SMILES
C1CC1NC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassSecondary amines
Direct ParentSecondary alkylarylamines
Alternative Parents
Substituents
  • Secondary aliphatic/aromatic amine
  • Pyrimidine
  • Pyridazine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • 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+0.9394
Caco-2 permeable+0.5675
P-glycoprotein substrateNon-substrate0.7018
P-glycoprotein inhibitor INon-inhibitor0.7962
P-glycoprotein inhibitor IINon-inhibitor0.7693
Renal organic cation transporterNon-inhibitor0.6551
CYP450 2C9 substrateNon-substrate0.8054
CYP450 2D6 substrateNon-substrate0.8182
CYP450 3A4 substrateNon-substrate0.5634
CYP450 1A2 substrateInhibitor0.8133
CYP450 2C9 inhibitorNon-inhibitor0.8267
CYP450 2D6 inhibitorNon-inhibitor0.7614
CYP450 2C19 inhibitorNon-inhibitor0.601
CYP450 3A4 inhibitorNon-inhibitor0.7015
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7368
Ames testAMES toxic0.6661
CarcinogenicityNon-carcinogens0.9058
BiodegradationNot ready biodegradable0.9952
Rat acute toxicity2.5157 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7947
hERG inhibition (predictor II)Non-inhibitor0.8661
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 Solubility0.0402 mg/mLALOGPS
logP1.87ALOGPS
logP1.45ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)3.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.69 m3·mol-1ChemAxon
Polarizability26.07 Å3ChemAxon
Number of Rings4ChemAxon
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:
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 ]
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 ]
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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05