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Identification
Name2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
Accession NumberDB07574
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: 431.502
Monoisotopic: 431.140258227
Chemical FormulaC22H25NO6S
InChI KeyTYDIWMTWTXFWSY-HNNXBMFYSA-N
InChI
InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1
IUPAC Name
2-sulfanyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
SMILES
[H][C@@]1(CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12)NC(=O)CS
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
KingdomOrganic compounds
Super ClassHydrocarbon derivatives
ClassTropones
Sub ClassNot Available
Direct ParentTropones
Alternative Parents
Substituents
  • Tropone
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ether
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Alkylthiol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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+0.9824
Blood Brain Barrier+0.521
Caco-2 permeable-0.6419
P-glycoprotein substrateNon-substrate0.5357
P-glycoprotein inhibitor INon-inhibitor0.8274
P-glycoprotein inhibitor IINon-inhibitor0.9229
Renal organic cation transporterNon-inhibitor0.9067
CYP450 2C9 substrateNon-substrate0.8318
CYP450 2D6 substrateNon-substrate0.8251
CYP450 3A4 substrateSubstrate0.6864
CYP450 1A2 substrateNon-inhibitor0.6352
CYP450 2C9 substrateNon-inhibitor0.8496
CYP450 2D6 substrateNon-inhibitor0.916
CYP450 2C19 substrateNon-inhibitor0.7985
CYP450 3A4 substrateNon-inhibitor0.6164
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.859
Ames testNon AMES toxic0.7282
CarcinogenicityNon-carcinogens0.9264
BiodegradationNot ready biodegradable0.9071
Rat acute toxicity2.2538 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9715
hERG inhibition (predictor II)Non-inhibitor0.5595
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00629 mg/mLALOGPS
logP2.96ALOGPS
logP1.69ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.09 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity119.2 m3·mol-1ChemAxon
Polarizability44.95 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
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. Stathmin-4

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Stathmin-4 Q9H169 Details

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

2. Tubulin beta-2B chain

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tubulin beta-2B chain Q9BVA1 Details

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

3. Tubulin alpha-1A chain

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tubulin alpha-1A chain Q71U36 Details

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

4. Tubulin alpha-1C chain

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tubulin alpha-1C chain Q9BQE3 Details

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

5. Tubulin alpha-1B chain

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tubulin alpha-1B chain P68363 Details

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

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Drug created on September 15, 2010 15:23 / Updated on September 16, 2013 18:07