NAV

7-Hydroxystaurosporine

Identification

Generic Name
7-Hydroxystaurosporine
DrugBank Accession Number
DB01933
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 482.5304
Monoisotopic: 482.19540534
Chemical Formula
C28H26N4O4
Synonyms
Not Available
External IDs
  • KRX-0601
  • NSC-638850
  • UCN 01
  • UCN-01
  • UCN01
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-phosphoinositide-dependent protein kinase 1Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when 7-Hydroxystaurosporine is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when 7-Hydroxystaurosporine is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when 7-Hydroxystaurosporine is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when 7-Hydroxystaurosporine is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when 7-Hydroxystaurosporine is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Indolocarbazoles
Alternative Parents
Pyrrolo[2,3-a]carbazoles / Pyrroloindoles / Isoindolones / Indoles / Oxanes / Benzenoids / Pyrroles / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives
show 9 more
Substituents
Alkanolamine / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7BU5H4V94A
CAS number
112953-11-4
InChI Key
PBCZSGKMGDDXIJ-HQCWYSJUSA-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
(2S,3R,4R,6R,18R)-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(13),9,11,14,19,21(26),22,24,27-nonaen-16-one
SMILES
[H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4[C@@H](O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13

References

General References
Not Available
PubChem Compound
72271
PubChem Substance
46508077
ChemSpider
65225
BindingDB
17054
ChEMBL
CHEMBL1236539
ZINC
ZINC000003814435
Therapeutic Targets Database
DCL001064
PDBe Ligand
UCN
PDB Entries
1nvq / 1okz / 1pkd / 7oub

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentExtensive-stage Small Cell Lung Cancer (SCLC) / Recurrent Small Cell Lung Cancer (SCLC)1
2CompletedTreatmentFallopian Tube Cancer / Ovarian Cancer / Primary Peritoneal Cancer1
2CompletedTreatmentPancreatic Cancer1
2TerminatedTreatmentLymphoma, Large-Cell, Ki-1 / T-Cell Lymphoma1
2TerminatedTreatmentRecurrent Melanoma / Stage IV Melanoma1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0789 mg/mLALOGPS
logP2.42ALOGPS
logP3.41Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.8Chemaxon
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
Polarizability51.47 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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 inhibitorNon-inhibitor0.8677
CYP450 2D6 inhibitorNon-inhibitor0.8983
CYP450 2C19 inhibitorNon-inhibitor0.825
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-18b450ef69f1e5d63655
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-87ee37b60f8523946c51
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0001900000-b387605b1219929de0a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2000900000-6b92af3f7d7a53014e5c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-0109600000-b86d324b9e1e5698df7c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-5203900000-d5dd1576980966e0a24a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-215.9646105
predicted
DarkChem Lite v0.1.0
[M-H]-215.5201105
predicted
DarkChem Lite v0.1.0
[M-H]-225.8851
predicted
DeepCCS 1.0 (2019)
[M+H]+215.7916105
predicted
DarkChem Lite v0.1.0
[M+H]+217.1379105
predicted
DarkChem Lite v0.1.0
[M+H]+227.78052
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.9836105
predicted
DarkChem Lite v0.1.0
[M+Na]+217.0530105
predicted
DarkChem Lite v0.1.0
[M+Na]+233.55852
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3-phosphoinositide-dependent protein kinase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as a master kinase, phosphorylating and activating a subgroup of the AGC family of protein kinases. Its targets include: protein kinase B (PKB/AKT1, PKB/AKT2, PKB...
Gene Name
PDPK1
Uniprot ID
O15530
Uniprot Name
3-phosphoinositide-dependent protein kinase 1
Molecular Weight
63151.305 Da
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52