D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
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Identification
- Generic Name
- D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
- DrugBank Accession Number
- DB06996
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 359.4659
Monoisotopic: 359.232125197 - Chemical Formula
- C19H29N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AProthrombin inhibitorHumans - 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
- Leucine and derivatives / Proline and derivatives / Alpha amino acid amides / Pyrrolidinecarboxamides / N-acylpyrrolidines / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Azacyclic compounds / Carboxamidines show 6 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 22 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
- XFNMDMGNNKIXBT-CVEARBPZSA-N
- InChI
- InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1
- IUPAC Name
- (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
- SMILES
- [H][C@@](N)(CC(C)C)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
- 25220914
- PubChem Substance
- 99443467
- ChemSpider
- 25057486
- ChEMBL
- CHEMBL1230016
- ZINC
- ZINC000039034766
- PDBe Ligand
- 31U
- PDB Entries
- 2znk
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 0.128 mg/mL ALOGPS logP 0.63 ALOGPS logP 0.47 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 14.51 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 7 Chemaxon Refractivity 112.16 m3·mol-1 Chemaxon Polarizability 40.41 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 + 0.987 Blood Brain Barrier - 0.6542 Caco-2 permeable - 0.6614 P-glycoprotein substrate Substrate 0.7875 P-glycoprotein inhibitor I Non-inhibitor 0.7832 P-glycoprotein inhibitor II Non-inhibitor 0.5697 Renal organic cation transporter Non-inhibitor 0.6082 CYP450 2C9 substrate Non-substrate 0.7874 CYP450 2D6 substrate Non-substrate 0.7133 CYP450 3A4 substrate Non-substrate 0.5801 CYP450 1A2 substrate Non-inhibitor 0.7821 CYP450 2C9 inhibitor Non-inhibitor 0.8177 CYP450 2D6 inhibitor Non-inhibitor 0.8322 CYP450 2C19 inhibitor Non-inhibitor 0.5989 CYP450 3A4 inhibitor Non-inhibitor 0.8235 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8578 Ames test Non AMES toxic 0.7719 Carcinogenicity Non-carcinogens 0.8741 Biodegradation Not ready biodegradable 0.9041 Rat acute toxicity 2.4005 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9599 hERG inhibition (predictor II) Non-inhibitor 0.6907
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-af8f4c5d3b5955637313 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1209000000-3c69cef82f35f4773435 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01qc-3359000000-7982908231636b4c99eb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-9722000000-32b8ddb1cc0a0a5f87c7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9520000000-dc7d97dc3d97df1faa20 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9352000000-ee5898ae3ad4d5a9d027 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]- 184.42366 predictedDeepCCS 1.0 (2019) [M+H]+ 186.81921 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.85811 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProthrombin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:18 / Updated at August 26, 2024 19:22