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Identification
Name7-Hydroxystaurosporine
Accession NumberDB01933  (EXPT03167)
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 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[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentIndolocarbazoles
Alternative Parents
Substituents
  • Indolocarbazole
  • Pyrroloindole
  • Isoindolone
  • Isoindole or derivatives
  • Isoindoline
  • Indole
  • Benzenoid
  • Oxane
  • Heteroaromatic compound
  • Pyrrole
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Dialkyl ether
  • Carboxylic acid derivative
  • Alkanolamine
  • 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+0.608
Blood Brain Barrier-0.9237
Caco-2 permeable-0.5545
P-glycoprotein substrateSubstrate0.6904
P-glycoprotein inhibitor INon-inhibitor0.6076
P-glycoprotein inhibitor IINon-inhibitor0.7074
Renal organic cation transporterNon-inhibitor0.8762
CYP450 2C9 substrateNon-substrate0.7188
CYP450 2D6 substrateNon-substrate0.8225
CYP450 3A4 substrateSubstrate0.71
CYP450 1A2 substrateNon-inhibitor0.7904
CYP450 2C9 substrateNon-inhibitor0.8677
CYP450 2D6 substrateNon-inhibitor0.8983
CYP450 2C19 substrateNon-inhibitor0.825
CYP450 3A4 substrateNon-inhibitor0.7542
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7792
Ames testNon AMES toxic0.6281
CarcinogenicityNon-carcinogens0.8714
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5979 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9993
hERG inhibition (predictor II)Non-inhibitor0.8151
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0789 mg/mLALOGPS
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 Area89.68 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity133.4 m3·mol-1ChemAxon
Polarizability52.28 Å3ChemAxon
Number of Rings8ChemAxon
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. 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