Cyclotheonamide A
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Identification
- Generic Name
- Cyclotheonamide A
- DrugBank Accession Number
- DB04269
- Background
Cyclotheonamide A is a cyclic peptide isolated from the marine sponge Theonella.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 731.798
Monoisotopic: 731.339109461 - Chemical Formula
- C36H45N9O8
- Synonyms
- Not Available
- External IDs
- MS-1144
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Cyclic peptides
- Alternative Parents
- Dipeptides / Macrolactams / N-formyl-alpha amino acids / Beta amino acids and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Pyrrolidines / Secondary carboxylic acid amides / Lactams show 8 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboximidamide show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2Y1TEH8EW7
- CAS number
- 129033-04-1
- InChI Key
- CDWXSPKJKIUEQF-BIXWYCRZSA-N
- InChI
- InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
- IUPAC Name
- N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]formamide
- SMILES
- [H][C@@]12CCCN1C(=O)[C@H](CNC(=O)\C=C\[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C(=O)[C@H](CCCNC(N)=N)NC2=O)NC=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287991
- PubChem Substance
- 46507851
- ChemSpider
- 4450240
- BindingDB
- 50118723
- ChEMBL
- CHEMBL342672
- ZINC
- ZINC000027439086
- PDBe Ligand
- CTA
- PDB Entries
- 1tyn
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 0.0453 mg/mL ALOGPS logP -0.36 ALOGPS logP -1.4 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.5 Chemaxon pKa (Strongest Basic) 11.94 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 265.01 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 202.64 m3·mol-1 Chemaxon Polarizability 73.17 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7332 Blood Brain Barrier - 0.9377 Caco-2 permeable - 0.792 P-glycoprotein substrate Substrate 0.822 P-glycoprotein inhibitor I Non-inhibitor 0.8526 P-glycoprotein inhibitor II Non-inhibitor 0.7345 Renal organic cation transporter Non-inhibitor 0.654 CYP450 2C9 substrate Non-substrate 0.7419 CYP450 2D6 substrate Non-substrate 0.7914 CYP450 3A4 substrate Non-substrate 0.5279 CYP450 1A2 substrate Non-inhibitor 0.8906 CYP450 2C9 inhibitor Non-inhibitor 0.8628 CYP450 2D6 inhibitor Non-inhibitor 0.8768 CYP450 2C19 inhibitor Non-inhibitor 0.8617 CYP450 3A4 inhibitor Non-inhibitor 0.8783 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9683 Ames test Non AMES toxic 0.5989 Carcinogenicity Non-carcinogens 0.878 Biodegradation Not ready biodegradable 0.988 Rat acute toxicity 2.6291 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8946 hERG inhibition (predictor II) Inhibitor 0.6061
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 273.4424068 predictedDarkChem Lite v0.1.0 [M-H]- 245.00832 predictedDeepCCS 1.0 (2019) [M+H]+ 270.5684068 predictedDarkChem Lite v0.1.0 [M+H]+ 246.8332 predictedDeepCCS 1.0 (2019) [M+Na]+ 271.8184068 predictedDarkChem Lite v0.1.0 [M+Na]+ 252.80672 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52