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Identification
Name(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID
Accession NumberDB04675
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 numberNot Available
WeightAverage: 914.0956
Monoisotopic: 913.516070771
Chemical FormulaC46H71N7O12
InChI KeyQFLFLIKKNNTVJN-ZJYBNNGWSA-N
InChI
InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36+,38-/m1/s1
IUPAC Name
(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)C[C@H](C)CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC\C(=N/C(=O)[C@H]1C)C(O)=O)C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Cyclic hybrid peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • N-acylimine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9328
Blood Brain Barrier-0.9873
Caco-2 permeable-0.7501
P-glycoprotein substrateSubstrate0.8089
P-glycoprotein inhibitor IInhibitor0.7105
P-glycoprotein inhibitor IIInhibitor0.8244
Renal organic cation transporterNon-inhibitor0.8945
CYP450 2C9 substrateNon-substrate0.7348
CYP450 2D6 substrateNon-substrate0.8385
CYP450 3A4 substrateSubstrate0.6485
CYP450 1A2 substrateNon-inhibitor0.88
CYP450 2C9 substrateNon-inhibitor0.829
CYP450 2D6 substrateNon-inhibitor0.9077
CYP450 2C19 substrateNon-inhibitor0.8211
CYP450 3A4 substrateNon-inhibitor0.5528
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9562
Ames testNon AMES toxic0.8441
CarcinogenicityNon-carcinogens0.9194
BiodegradationNot ready biodegradable0.9863
Rat acute toxicity3.0205 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9907
hERG inhibition (predictor II)Non-inhibitor0.6982
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00639 mg/mLALOGPS
logP2.25ALOGPS
logP2.68ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area279.07 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity237.49 m3·mol-1ChemAxon
Polarizability98.18 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
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 EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Serine/threonine-protein phosphatase PP1-gamma catalytic subunit

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein phosphatase PP1-gamma catalytic subunit P36873 Details
Comments
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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25