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Identification
Name9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol
Accession NumberDB08694
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: 293.2834
Monoisotopic: 293.102508009
Chemical FormulaC14H11N7O
InChI KeyInChIKey=RTHKPHCVZVYDFN-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)
IUPAC Name
13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaen-6-ol
SMILES
NC1=NC=CC(=N1)C1=C2C=CN=C(N)N2C2=NC=CC(O)=C12
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyridines
Sub ClassNot Available
Direct ParentPyrrolopyridines
Alternative Parents
Substituents
  • Pyrrolopyridine
  • Hydroxypyridine
  • Substituted pyrrole
  • Pyrimidine
  • Pyridine
  • Primary aromatic amine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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+0.9519
Caco-2 permeable+0.5271
P-glycoprotein substrateNon-substrate0.7663
P-glycoprotein inhibitor INon-inhibitor0.9454
P-glycoprotein inhibitor IIInhibitor0.5
Renal organic cation transporterNon-inhibitor0.7726
CYP450 2C9 substrateNon-substrate0.853
CYP450 2D6 substrateNon-substrate0.7998
CYP450 3A4 substrateNon-substrate0.6785
CYP450 1A2 substrateInhibitor0.8014
CYP450 2C9 inhibitorNon-inhibitor0.5593
CYP450 2D6 inhibitorNon-inhibitor0.6021
CYP450 2C19 inhibitorInhibitor0.6218
CYP450 3A4 inhibitorNon-inhibitor0.6637
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6237
Ames testAMES toxic0.8087
CarcinogenicityNon-carcinogens0.8924
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3874 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8725
hERG inhibition (predictor II)Non-inhibitor0.7826
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 Solubility0.373 mg/mLALOGPS
logP0.66ALOGPS
logP0.091ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.81ChemAxon
pKa (Strongest Basic)4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.24 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity82.69 m3·mol-1ChemAxon
Polarizability29.11 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:
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 ]
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Drug created on September 15, 2010 15:34 / Updated on September 16, 2013 18:10