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Identification
NameSU4984
Accession NumberDB02058  (EXPT02973)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 335.3996
Monoisotopic: 335.163376931
Chemical FormulaC20H21N3O2
InChI KeyAZGZGRJOCKSSHA-GOSISDBHSA-N
InChI
InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1
IUPAC Name
4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde
SMILES
[H][C@]1(CC2=CC=C(C=C2)N2CCN(CC2)C=O)C(=O)NC2=C1C=CC=C2
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPhenylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Phenylpiperazine
  • Dihydroindole
  • Indole or derivatives
  • Substituted aniline
  • Dialkylarylamine
  • Aniline
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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+0.9904
Blood Brain Barrier+0.9948
Caco-2 permeable-0.5765
P-glycoprotein substrateSubstrate0.6916
P-glycoprotein inhibitor IInhibitor0.9248
P-glycoprotein inhibitor IIInhibitor0.7572
Renal organic cation transporterInhibitor0.5785
CYP450 2C9 substrateNon-substrate0.8447
CYP450 2D6 substrateSubstrate0.5627
CYP450 3A4 substrateSubstrate0.6635
CYP450 1A2 substrateNon-inhibitor0.5837
CYP450 2C9 substrateNon-inhibitor0.7791
CYP450 2D6 substrateNon-inhibitor0.5915
CYP450 2C19 substrateInhibitor0.57
CYP450 3A4 substrateInhibitor0.5
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6774
Ames testNon AMES toxic0.7796
CarcinogenicityNon-carcinogens0.9486
BiodegradationNot ready biodegradable0.9924
Rat acute toxicity2.6276 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7463
hERG inhibition (predictor II)Inhibitor0.8214
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.105 mg/mLALOGPS
logP2.29ALOGPS
logP2.33ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.3ChemAxon
pKa (Strongest Basic)3.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.65 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.11 m3·mol-1ChemAxon
Polarizability37.1 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 ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Fibroblast growth factor receptor 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fibroblast growth factor receptor 2 P21802 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

2. Fibroblast growth factor receptor 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fibroblast growth factor receptor 1 P11362 Details

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

Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17