(S)-blebbistatin

Identification

Name
(S)-blebbistatin
Accession Number
DB01944  (EXPT00711)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
8WII7624I5
CAS number
Not Available
Weight
Average: 292.3318
Monoisotopic: 292.121177766
Chemical Formula
C18H16N2O2
InChI Key
LZAXPYOBKSJSEX-GOSISDBHSA-N
InChI
InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
IUPAC Name
(3aS)-3a-hydroxy-6-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
SMILES
CC1=CC=C2N=C3N(CC[[email protected]@]3(O)C(=O)C2=C1)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMyosin-14Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287792
PubChem Substance
46507910
ChemSpider
4450090
ChEBI
75388
ChEMBL
CHEMBL1231358
HET
BIT
PDB Entries
1yv3 / 3mjx / 3myh / 3myk

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.198 mg/mLALOGPS
logP2ALOGPS
logP2.88ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.54ChemAxon
pKa (Strongest Basic)2.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.9 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.25 m3·mol-1ChemAxon
Polarizability31.73 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9729
Caco-2 permeable+0.5428
P-glycoprotein substrateSubstrate0.6967
P-glycoprotein inhibitor IInhibitor0.7566
P-glycoprotein inhibitor IIInhibitor0.7514
Renal organic cation transporterNon-inhibitor0.5371
CYP450 2C9 substrateNon-substrate0.5916
CYP450 2D6 substrateNon-substrate0.6816
CYP450 3A4 substrateSubstrate0.6913
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorInhibitor0.8949
CYP450 2D6 inhibitorNon-inhibitor0.6008
CYP450 2C19 inhibitorInhibitor0.8993
CYP450 3A4 inhibitorInhibitor0.796
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6996
Ames testNon AMES toxic0.6335
CarcinogenicityNon-carcinogens0.9277
BiodegradationNot ready biodegradable0.994
Rat acute toxicity2.7991 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.973
hERG inhibition (predictor II)Non-inhibitor0.6534
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyrroloquinolines. These are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Pyrroloquinolines
Direct Parent
Pyrroloquinolines
Alternative Parents
Phenylpyrrolidines / Aminoquinolines and derivatives / Aryl alkyl ketones / Aniline and substituted anilines / Imidolactams / Tertiary alcohols / Pyrroles / Propargyl-type 1,3-dipolar organic compounds / Carboxamidines / Azacyclic compounds
show 3 more
Substituents
Pyrroloquinoline / Aminoquinoline / 1-phenylpyrrolidine / Aryl ketone / Aniline or substituted anilines / Aryl alkyl ketone / Monocyclic benzene moiety / Benzenoid / Imidolactam / Pyrrole
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
blebbistatin (CHEBI:75388)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Microfilament motor activity
Specific Function
Cellular myosin that appears to play a role in cytokinesis, cell shape, and specialized functions such as secretion and capping.
Gene Name
MYH14
Uniprot ID
Q7Z406
Uniprot Name
Myosin-14
Molecular Weight
227868.56 Da
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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:50