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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentHybrid Peptides
Alternative parentsAlpha Amino Acids and Derivatives; Benzene and Substituted Derivatives; Dicarboxylic Acids and Derivatives; Tertiary Carboxylic Acid Amides; Secondary Carboxylic Acid Amides; Polyols; Tertiary Amines; Polyamines; Carboxylic Acids; Enolates; Ethers
Substituentsalpha-amino acid or derivative; dicarboxylic acid derivative; benzene; tertiary carboxylic acid amide; carboxamide group; secondary carboxylic acid amide; polyol; tertiary amine; polyamine; carboxylic acid; ether; enolate; amine; organonitrogen compound
Classification descriptionThis compound belongs to the hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta).
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
Property Value Probability
Human Intestinal Absorption - 0.9328
Blood Brain Barrier - 0.9873
Caco-2 permeable - 0.7501
P-glycoprotein substrate Substrate 0.8089
P-glycoprotein inhibitor I Inhibitor 0.7105
P-glycoprotein inhibitor II Inhibitor 0.8244
Renal organic cation transporter Non-inhibitor 0.8945
CYP450 2C9 substrate Non-substrate 0.7348
CYP450 2D6 substrate Non-substrate 0.8385
CYP450 3A4 substrate Substrate 0.6485
CYP450 1A2 substrate Non-inhibitor 0.88
CYP450 2C9 substrate Non-inhibitor 0.829
CYP450 2D6 substrate Non-inhibitor 0.9077
CYP450 2C19 substrate Non-inhibitor 0.8211
CYP450 3A4 substrate Non-inhibitor 0.5528
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9562
Ames test Non AMES toxic 0.8441
Carcinogenicity Non-carcinogens 0.9194
Biodegradation Not ready biodegradable 0.9863
Rat acute toxicity 3.0205 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9907
hERG inhibition (predictor II) Non-inhibitor 0.6982
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00639ALOGPS
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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46937013
PubChem Substance46505619
HETDLQ
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