2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
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Identification
- Generic Name
- 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
- DrugBank Accession Number
- DB07574
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 431.502
Monoisotopic: 431.140258227 - Chemical Formula
- C22H25NO6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStathmin-4 Not Available Humans UTubulin beta-2B chain Not Available Humans UTubulin alpha-1A chain Not Available Humans UTubulin alpha-1C chain Not Available Humans UTubulin alpha-1B chain Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This 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.
- Kingdom
- Organic compounds
- Super Class
- Hydrocarbon derivatives
- Class
- Tropones
- Sub Class
- Not Available
- Direct Parent
- Tropones
- Alternative Parents
- Anisoles / Alkyl aryl ethers / Secondary carboxylic acid amides / Cyclic ketones / Alkylthiols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
- Substituents
- Alkyl aryl ether / Alkylthiol / Anisole / Aromatic homopolycyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Cyclic ketone / Ether
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- TYDIWMTWTXFWSY-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[9.5.0.0^{2,7}]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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287955
- PubChem Substance
- 99444045
- ChemSpider
- 4450212
- ZINC
- ZINC000029124025
- PDBe Ligand
- CN2
- PDB Entries
- 1sa0 / 1z2b / 3du7 / 3edl
Clinical Trials
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
Property Value Source Water Solubility 0.00629 mg/mL ALOGPS logP 2.96 ALOGPS logP 1.69 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.45 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.09 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 119.2 m3·mol-1 Chemaxon Polarizability 44.95 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9824 Blood Brain Barrier + 0.521 Caco-2 permeable - 0.6419 P-glycoprotein substrate Non-substrate 0.5357 P-glycoprotein inhibitor I Non-inhibitor 0.8274 P-glycoprotein inhibitor II Non-inhibitor 0.9229 Renal organic cation transporter Non-inhibitor 0.9067 CYP450 2C9 substrate Non-substrate 0.8318 CYP450 2D6 substrate Non-substrate 0.8251 CYP450 3A4 substrate Substrate 0.6864 CYP450 1A2 substrate Non-inhibitor 0.6352 CYP450 2C9 inhibitor Non-inhibitor 0.8496 CYP450 2D6 inhibitor Non-inhibitor 0.916 CYP450 2C19 inhibitor Non-inhibitor 0.7985 CYP450 3A4 inhibitor Non-inhibitor 0.6164 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.859 Ames test Non AMES toxic 0.7282 Carcinogenicity Non-carcinogens 0.9264 Biodegradation Not ready biodegradable 0.9071 Rat acute toxicity 2.2538 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9715 hERG inhibition (predictor II) Non-inhibitor 0.5595
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0006900000-467a12fe521cd09ae8d0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0k97-6009100000-71699773c893cb4fa00b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-4175febdca4fc09d7377 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0597-9005000000-b9d8ccf4cb631a6bf440 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0029100000-4c8b052385631c338b00 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1009100000-6a973560ced9aff4af74 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.94975 predictedDeepCCS 1.0 (2019) [M+H]+ 198.30775 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.53682 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsStathmin-4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tubulin binding
- Specific Function
- Exhibits microtubule-destabilizing activity.
- Gene Name
- STMN4
- Uniprot ID
- Q9H169
- Uniprot Name
- Stathmin-4
- Molecular Weight
- 22071.02 Da
References
- 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. [Article]
2. DetailsTubulin beta-2B chain
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Tubulin is the major constituent of microtubules. It binds two moles of GTP, one at an exchangeable site on the beta chain and one at a non-exchangeable site on the alpha chain (By similarity). TUB...
- Gene Name
- TUBB2B
- Uniprot ID
- Q9BVA1
- Uniprot Name
- Tubulin beta-2B chain
- Molecular Weight
- 49952.76 Da
References
- 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. [Article]
3. DetailsTubulin alpha-1A chain
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tubulin is the major constituent of microtubules. It binds two moles of GTP, one at an exchangeable site on the beta chain and one at a non-exchangeable site on the alpha chain.
- Specific Function
- Gtp binding
- Gene Name
- TUBA1A
- Uniprot ID
- Q71U36
- Uniprot Name
- Tubulin alpha-1A chain
- Molecular Weight
- 50135.25 Da
References
- 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. [Article]
4. DetailsTubulin alpha-1C chain
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural molecule activity
- Specific Function
- Tubulin is the major constituent of microtubules. It binds two moles of GTP, one at an exchangeable site on the beta chain and one at a non-exchangeable site on the alpha chain.
- Gene Name
- TUBA1C
- Uniprot ID
- Q9BQE3
- Uniprot Name
- Tubulin alpha-1C chain
- Molecular Weight
- 49894.93 Da
References
- 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. [Article]
5. DetailsTubulin alpha-1B chain
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Tubulin is the major constituent of microtubules. It binds two moles of GTP, one at an exchangeable site on the beta chain and one at a non-exchangeable site on the alpha chain.
- Gene Name
- TUBA1B
- Uniprot ID
- P68363
- Uniprot Name
- Tubulin alpha-1B chain
- Molecular Weight
- 50151.24 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52