Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
- DrugBank Accession Number
- DB06947
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide (DB06947)
- Weight
- Average: 331.4127
Monoisotopic: 331.200825069 - Chemical Formula
- C17H25N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UProthrombin 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
- Proline and derivatives / Alpha amino acid amides / Pyrrolidinecarboxamides / N-acylpyrrolidines / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Carboximidamides / Carboxamidines / Azacyclic compounds show 5 more
- Substituents
- Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amidine / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YHAMQFKGUUSJMU-KGLIPLIRSA-N
- InChI
- InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
- IUPAC Name
- (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
- SMILES
- [H][C@@](N)(CC)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=C(C=C1)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25113128
- PubChem Substance
- 99443418
- ChemSpider
- 25046499
- BindingDB
- 50307871
- ChEMBL
- CHEMBL1198148
- ZINC
- ZINC000039024957
- PDBe Ligand
- 29U
- PDB Entries
- 2zgx
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 0.114 mg/mL ALOGPS logP 0.06 ALOGPS logP -0.26 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 14.43 Chemaxon pKa (Strongest Basic) 11.48 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 125.3 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 103.01 m3·mol-1 Chemaxon Polarizability 36.51 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.991 Blood Brain Barrier + 0.6034 Caco-2 permeable - 0.6483 P-glycoprotein substrate Substrate 0.7808 P-glycoprotein inhibitor I Non-inhibitor 0.8769 P-glycoprotein inhibitor II Non-inhibitor 0.8161 Renal organic cation transporter Non-inhibitor 0.5858 CYP450 2C9 substrate Non-substrate 0.7769 CYP450 2D6 substrate Non-substrate 0.7207 CYP450 3A4 substrate Non-substrate 0.705 CYP450 1A2 substrate Non-inhibitor 0.7094 CYP450 2C9 inhibitor Non-inhibitor 0.8521 CYP450 2D6 inhibitor Non-inhibitor 0.8571 CYP450 2C19 inhibitor Non-inhibitor 0.6821 CYP450 3A4 inhibitor Non-inhibitor 0.7444 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8119 Ames test Non AMES toxic 0.7794 Carcinogenicity Non-carcinogens 0.8644 Biodegradation Not ready biodegradable 0.8853 Rat acute toxicity 2.3608 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9315 hERG inhibition (predictor II) Non-inhibitor 0.6487
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4s-9300000000-d74a3bfc343f67529792 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0109000000-ae37a115099524d6401c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1219000000-1a047d5b10aaf9a766b3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-2429000000-ff780e351efa4c3d5476 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00r2-9221000000-47fc56e14a11003fdf8b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9710000000-9ab3ee3d7efac61f23a0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000y-9862000000-0c0fdfffa4360b27e905 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]- 174.11998 predictedDeepCCS 1.0 (2019) [M+H]+ 176.51555 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.83644 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- Calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 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 21:17 / Updated at June 12, 2020 16:52