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Identification
Name5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE
Accession NumberDB07163
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: 310.3256
Monoisotopic: 310.122989327
Chemical FormulaC17H15FN4O
InChI KeyInChIKey=CQCXWWWNUFQYJS-UHFFFAOYSA-N
InChI
InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)
IUPAC Name
7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILES
NCCNC1=CC(C2=CC=CN2)=C2C(=O)NC3=CC=C(F)C1=C23
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentIsoindolones
Alternative Parents
Substituents
  • Naphthalene
  • Isoindolone
  • Indole or derivatives
  • Secondary aliphatic/aromatic amine
  • Fluorobenzene
  • Benzenoid
  • Substituted pyrrole
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Pyrrole
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • 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+0.9946
Blood Brain Barrier+0.9926
Caco-2 permeable-0.5971
P-glycoprotein substrateSubstrate0.6117
P-glycoprotein inhibitor INon-inhibitor0.8244
P-glycoprotein inhibitor IINon-inhibitor0.8268
Renal organic cation transporterNon-inhibitor0.655
CYP450 2C9 substrateNon-substrate0.9043
CYP450 2D6 substrateNon-substrate0.6856
CYP450 3A4 substrateNon-substrate0.5114
CYP450 1A2 substrateInhibitor0.8735
CYP450 2C9 inhibitorNon-inhibitor0.6229
CYP450 2D6 inhibitorNon-inhibitor0.5861
CYP450 2C19 inhibitorNon-inhibitor0.5819
CYP450 3A4 inhibitorNon-inhibitor0.5179
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7591
Ames testNon AMES toxic0.621
CarcinogenicityNon-carcinogens0.8081
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6903 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.959
hERG inhibition (predictor II)Inhibitor0.8193
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 Solubility0.092 mg/mLALOGPS
logP2.38ALOGPS
logP1.25ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)10.44ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area82.94 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.12 m3·mol-1ChemAxon
Polarizability32.38 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 ]
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Drug created on September 15, 2010 15:19 / Updated on August 17, 2016 12:24