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Identification
NameSU4984
Accession NumberDB02058  (EXPT02973)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 335.3996
Monoisotopic: 335.163376931
Chemical FormulaC20H21N3O2
InChI KeyInChIKey=AZGZGRJOCKSSHA-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassStilbenes
SubclassNot Available
Direct parentStilbenes
Alternative parentsPhenylpiperazines; Indolines; Benzene and Substituted Derivatives; Diazinanes; Tertiary Carboxylic Acid Amides; Tertiary Amines; Secondary Carboxylic Acid Amides; Carboxylic Acids; Polyamines
Substituentsphenylpiperazine; dihydroindole; indole or derivative; 1,4-diazinane; piperazine; benzene; tertiary carboxylic acid amide; carboxamide group; secondary carboxylic acid amide; tertiary amine; carboxylic acid; polyamine; carboxylic acid derivative; organonitrogen compound; amine
Classification descriptionThis compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
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
Property Value Probability
Human Intestinal Absorption + 0.9904
Blood Brain Barrier + 0.9948
Caco-2 permeable - 0.5765
P-glycoprotein substrate Substrate 0.6916
P-glycoprotein inhibitor I Inhibitor 0.9248
P-glycoprotein inhibitor II Inhibitor 0.7572
Renal organic cation transporter Inhibitor 0.5785
CYP450 2C9 substrate Non-substrate 0.8447
CYP450 2D6 substrate Substrate 0.5627
CYP450 3A4 substrate Substrate 0.6635
CYP450 1A2 substrate Non-inhibitor 0.5837
CYP450 2C9 substrate Non-inhibitor 0.7791
CYP450 2D6 substrate Non-inhibitor 0.5915
CYP450 2C19 substrate Inhibitor 0.57
CYP450 3A4 substrate Inhibitor 0.5
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6774
Ames test Non AMES toxic 0.7796
Carcinogenicity Non-carcinogens 0.9486
Biodegradation Not ready biodegradable 0.9924
Rat acute toxicity 2.6276 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7463
hERG inhibition (predictor II) Inhibitor 0.8214
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.05e-01 g/lALOGPS
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 area52.65ChemAxon
rotatable bond count3ChemAxon
refractivity99.11ChemAxon
polarizability37.1ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17754180
PubChem Substance46508294
ChemSpider16744209
BindingDB50268194
Therapeutic Targets DatabaseDNC001385
HETSU2
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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