N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
Explore a selection of our essential drug information below, or:
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
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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
- Clinical Trials
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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 splash10-000i-0011900000-0d1ac81484d3d0b5d782 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1400900000-06c1615cd6a93f50ac96 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-8733900000-055b45d6c388a66416bd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-7629200000-2cea49645d4d4d43db9e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-6921000000-da31dc0f6b44c4e2605b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-9222000000-a804d7fb7861d87fe60e 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]- 211.15811 predictedDeepCCS 1.0 (2019) [M+H]+ 213.55368 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.46622 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to factor IXa in the presence of tissue factor and calcium
- Specific Function
- Calcium ion binding
- 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