Identification
- Generic Name
- D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
- DrugBank Accession Number
- DB06919
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide (DB06919)
- Weight
- Average: 385.887
Monoisotopic: 385.155704734 - Chemical Formula
- C21H24ClN3O2
- 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 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 / Amphetamines and derivatives / Pyrrolidinecarboxamides / N-acylpyrrolidines / Aralkylamines / Chlorobenzenes / Aryl chlorides / Tertiary carboxylic acid amides / Secondary carboxylic acid amides show 7 more
- Substituents
- Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide show 26 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
- CJHLRGCXPGIPCB-MOPGFXCFSA-N
- InChI
- InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
- IUPAC Name
- (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
- SMILES
- [H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(Cl)=CC=C1
References
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.00916 mg/mL ALOGPS logP 2.05 ALOGPS logP 2.56 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 14.2 Chemaxon pKa (Strongest Basic) 7.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.43 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 106.24 m3·mol-1 Chemaxon Polarizability 40.2 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9891 Blood Brain Barrier + 0.8694 Caco-2 permeable - 0.625 P-glycoprotein substrate Substrate 0.6426 P-glycoprotein inhibitor I Inhibitor 0.5456 P-glycoprotein inhibitor II Non-inhibitor 0.6102 Renal organic cation transporter Non-inhibitor 0.5063 CYP450 2C9 substrate Non-substrate 0.87 CYP450 2D6 substrate Non-substrate 0.7598 CYP450 3A4 substrate Non-substrate 0.5815 CYP450 1A2 substrate Non-inhibitor 0.6848 CYP450 2C9 inhibitor Non-inhibitor 0.6258 CYP450 2D6 inhibitor Inhibitor 0.5353 CYP450 2C19 inhibitor Inhibitor 0.7859 CYP450 3A4 inhibitor Inhibitor 0.8525 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7882 Ames test Non AMES toxic 0.777 Carcinogenicity Non-carcinogens 0.8605 Biodegradation Not ready biodegradable 0.9916 Rat acute toxicity 2.5043 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8684 hERG inhibition (predictor II) Inhibitor 0.8066
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0072-1974000000-33da087c068c5598bfc4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-003v-1923000000-d0b11c1dbadca03282bd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-1070-2922000000-e8748700bde97e1ffb46 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f9t-4691000000-b52eedf44237ff7526f1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-5900000000-55990e3ba5e28d27749e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9410000000-66014695f97dacb8fa82 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]- 183.4441 predictedDeepCCS 1.0 (2019) [M+H]+ 185.83968 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.91096 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombospondin receptor activity
- Specific 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 homeostas...
- 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