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Identification
Name7-Hydroxystaurosporine
Accession NumberDB01933  (EXPT03167)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number112953-11-4
WeightAverage: 482.5304
Monoisotopic: 482.19540534
Chemical FormulaC28H26N4O4
InChI KeyPBCZSGKMGDDXIJ-XMCQDBRXSA-N
InChI
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18+,25-,27+,28-/m1/s1
IUPAC Name
(2R,3R,4R,6S,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-16-one
SMILES
CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3[C@H](O)NC1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassCarbazoles
Direct parentIndolocarbazoles
Alternative parentsPyrroloindoles; Isoindolones; Indoles; Benzene and Substituted Derivatives; Oxanes; Pyrroles; Secondary Carboxylic Acid Amides; Ethers; Polyamines; Dialkylamines; Carboxylic Acids; Isoindlines
Substituentspyrroloindole; isoindolone; isoindole or derivative; isoindoline; indole; oxane; benzene; pyrrole; carboxamide group; secondary carboxylic acid amide; carboxylic acid derivative; polyamine; carboxylic acid; secondary amine; ether; secondary aliphatic amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
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 + 0.608
Blood Brain Barrier - 0.9237
Caco-2 permeable - 0.5545
P-glycoprotein substrate Substrate 0.6904
P-glycoprotein inhibitor I Non-inhibitor 0.6076
P-glycoprotein inhibitor II Non-inhibitor 0.7074
Renal organic cation transporter Non-inhibitor 0.8762
CYP450 2C9 substrate Non-substrate 0.7188
CYP450 2D6 substrate Non-substrate 0.8225
CYP450 3A4 substrate Substrate 0.71
CYP450 1A2 substrate Non-inhibitor 0.7904
CYP450 2C9 substrate Non-inhibitor 0.8677
CYP450 2D6 substrate Non-inhibitor 0.8983
CYP450 2C19 substrate Non-inhibitor 0.825
CYP450 3A4 substrate Non-inhibitor 0.7542
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7792
Ames test Non AMES toxic 0.6281
Carcinogenicity Non-carcinogens 0.8714
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5979 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9993
hERG inhibition (predictor II) Non-inhibitor 0.8151
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.89e-02 g/lALOGPS
logP2.42ALOGPS
logP3.42ChemAxon
logS-3.8ALOGPS
pKa (strongest acidic)10.9ChemAxon
pKa (strongest basic)9.52ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area89.68ChemAxon
rotatable bond count2ChemAxon
refractivity133.4ChemAxon
polarizability52.28ChemAxon
number of rings8ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936262
PubChem Substance46508077
ChemSpider3807315
BindingDB17054
Therapeutic Targets DatabaseDCL001064
HETUCN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 3-phosphoinositide-dependent protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
3-phosphoinositide-dependent protein kinase 1 O15530 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

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