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Identification
Name8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one
Accession NumberDB07266
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
UNIILM7NL857V1
CAS numberNot Available
WeightAverage: 348.4415
Monoisotopic: 348.19501141
Chemical FormulaC21H24N4O
InChI KeyAOMMPEGZDRAGRC-UHFFFAOYSA-N
InChI
InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
IUPAC Name
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁷]icosa-1(12),2(10),3,8,13(17),15-hexaen-6-one
SMILES
CCN1C(=O)C(C)(C)C2=CC3=C(C=C12)C1=C(N3)C2=C(CCC1)C(C)=NN2
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Aurora kinase AProteinunknownNot AvailableHumanO14965 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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot 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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9885
Blood Brain Barrier+0.9558
Caco-2 permeable-0.5692
P-glycoprotein substrateSubstrate0.7149
P-glycoprotein inhibitor IInhibitor0.5895
P-glycoprotein inhibitor IINon-inhibitor0.7041
Renal organic cation transporterNon-inhibitor0.7796
CYP450 2C9 substrateNon-substrate0.8588
CYP450 2D6 substrateNon-substrate0.7916
CYP450 3A4 substrateSubstrate0.7065
CYP450 1A2 substrateNon-inhibitor0.6074
CYP450 2C9 inhibitorInhibitor0.5369
CYP450 2D6 inhibitorNon-inhibitor0.67
CYP450 2C19 inhibitorInhibitor0.6017
CYP450 3A4 inhibitorInhibitor0.7192
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6144
Ames testNon AMES toxic0.7036
CarcinogenicityNon-carcinogens0.8196
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6639 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9905
hERG inhibition (predictor II)Non-inhibitor0.5091
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 Solubility0.0275 mg/mLALOGPS
logP3.91ALOGPS
logP3.42ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.98ChemAxon
pKa (Strongest Basic)2.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.78 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity103.66 m3·mol-1ChemAxon
Polarizability40.91 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Pyrrole
  • Pyrazole
  • Azole
  • Tertiary amine
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine/tyrosine kinase activity
Specific Function:
Mitotic serine/threonine kinases that contributes to the regulation of cell cycle progression. Associates with the centrosome and the spindle microtubules during mitosis and plays a critical role in various mitotic events including the establishment of mitotic spindle, centrosome duplication, centrosome separation as well as maturation, chromosomal alignment, spindle assembly checkpoint, and cy...
Gene Name:
AURKA
Uniprot ID:
O14965
Molecular Weight:
45809.03 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 August 17, 2016 12:24