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Identification
NameMonastrol
Accession NumberDB04331  (EXPT02296)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNII6BSM97YZ8G
CAS numberNot Available
WeightAverage: 292.353
Monoisotopic: 292.088163078
Chemical FormulaC14H16N2O3S
InChI KeyLOBCDGHHHHGHFA-LBPRGKRZSA-N
InChI
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1
IUPAC Name
ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILES
[H][C@]1(NC(=S)NC(C)=C1C(=O)OCC)C1=CC=CC(O)=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Kinesin-like protein KIF11ProteinunknownNot AvailableHumanP52732 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8805
Blood Brain Barrier-0.9108
Caco-2 permeable-0.5425
P-glycoprotein substrateSubstrate0.5619
P-glycoprotein inhibitor IInhibitor0.5817
P-glycoprotein inhibitor IINon-inhibitor0.8551
Renal organic cation transporterNon-inhibitor0.8409
CYP450 2C9 substrateNon-substrate0.7354
CYP450 2D6 substrateNon-substrate0.8222
CYP450 3A4 substrateNon-substrate0.5795
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorInhibitor0.6529
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorInhibitor0.8994
CYP450 3A4 inhibitorNon-inhibitor0.6004
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9141
Ames testNon AMES toxic0.6574
CarcinogenicityNon-carcinogens0.8282
BiodegradationNot ready biodegradable0.9848
Rat acute toxicity2.4622 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9605
hERG inhibition (predictor II)Non-inhibitor0.7884
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0603 mg/mLALOGPS
logP2.11ALOGPS
logP1.83ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.37ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area70.59 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity81.41 m3·mol-1ChemAxon
Polarizability30.17 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containin a hydrogenated pyrimidine ring which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentHydropyrimidine carboxylic acids and derivatives
Alternative Parents
Substituents
  • Hydropyrimidine carboxylic acid derivative
  • Pyrimidinethione
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Thiourea
  • Thiocarbonic acid derivative
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Enamine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein kinase binding
Specific Function:
Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays.
Gene Name:
KIF11
Uniprot ID:
P52732
Molecular Weight:
119158.025 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. [PubMed:17139284 ]
  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:17016423 ]
  3. 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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24