N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
Identification
- Generic Name
- N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
- DrugBank Accession Number
- DB04767
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID (DB04767)
- Weight
- Average: 487.637
Monoisotopic: 487.192310571 - Chemical Formula
- C20H33N5O5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCoagulation factor VII 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Methionine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Organosulfonamides / Organic sulfonamides / Benzene and substituted derivatives / N-acyl amines / Aminosulfonyl compounds / Secondary carboxylic acid amides / Secondary alcohols show 8 more
- Substituents
- Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amidine / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group show 27 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AIIJKVORRBMJHS-RRQGHBQHSA-N
- InChI
- InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1
- IUPAC Name
- (2R,3S)-N-[(1S)-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}-3-(methylsulfanyl)propyl]-3-hydroxy-2-(propane-1-sulfonamido)butanamide
- SMILES
- CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCC1=CC=C(C=C1)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289214
- PubChem Substance
- 46505133
- ChemSpider
- 4451220
- ZINC
- ZINC000012504502
- PDBe Ligand
- PSM
- PDB Entries
- 1wqv
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 0.0589 mg/mL ALOGPS logP -0.1 ALOGPS logP -0.98 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 8.59 Chemaxon pKa (Strongest Basic) 11.37 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 174.47 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 136.29 m3·mol-1 Chemaxon Polarizability 51.28 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9721 Blood Brain Barrier - 0.5486 Caco-2 permeable - 0.669 P-glycoprotein substrate Substrate 0.7716 P-glycoprotein inhibitor I Non-inhibitor 0.8397 P-glycoprotein inhibitor II Non-inhibitor 0.9383 Renal organic cation transporter Non-inhibitor 0.9086 CYP450 2C9 substrate Non-substrate 0.6607 CYP450 2D6 substrate Non-substrate 0.796 CYP450 3A4 substrate Non-substrate 0.6181 CYP450 1A2 substrate Non-inhibitor 0.842 CYP450 2C9 inhibitor Non-inhibitor 0.77 CYP450 2D6 inhibitor Non-inhibitor 0.8814 CYP450 2C19 inhibitor Non-inhibitor 0.7709 CYP450 3A4 inhibitor Non-inhibitor 0.9384 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9795 Ames test Non AMES toxic 0.6648 Carcinogenicity Non-carcinogens 0.7618 Biodegradation Not ready biodegradable 0.924 Rat acute toxicity 2.5895 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9088 hERG inhibition (predictor II) Non-inhibitor 0.7312
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, o...
- Gene Name
- F7
- Uniprot ID
- P08709
- Uniprot Name
- Coagulation factor VII
- Molecular Weight
- 51593.465 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52