Identification
- Generic Name
- 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
- DrugBank Accession Number
- DB07190
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide (DB07190)
- Weight
-
Average: 391.935
Monoisotopic: 391.202654926 - Chemical Formula
- C21H30ClN3O2
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" 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 byClassyfire
-
- 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/Chlorobenzenes/Aryl chlorides/Tertiary carboxylic acid amides/Secondary carboxylic acid amides/Azacyclic compounds/Organopnictogen compounds show 5 more
- Substituents
- Alpha-amino acid amide/Alpha-amino acid or derivatives/Alpha-dipeptide/Amine/Amino acid or derivatives/Aromatic heteromonocyclic compound/Aryl chloride/Aryl halide/Azacycle/Benzenoid show 24 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
- JGFCNVHEEMBVJG-MOPGFXCFSA-N
- InChI
-
InChI=1S/C21H30ClN3O2/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/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
- IUPAC Name
-
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
- SMILES
-
[H][C@@](N)(CC1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(Cl)=CC=C1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 42615254
- PubChem Substance
- 99443661
- ChemSpider
- 25052858
- BindingDB
- 50307857
- ChEMBL
- CHEMBL1198500
- ZINC
- ZINC000039145543
- PDBe Ligand
- 64U
- PDB Entries
- 3dux
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- 外包商
-
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 0.00961 mg/mL ALOGPS logP 3.26 ALOGPS logP 3.03 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 14.27 Chemaxon pKa (Strongest Basic) 8.12 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 107.29 m3·mol-1 Chemaxon Polarizability 41.64 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规则 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 3 a4酶抑制剂 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 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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insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 分子量
- 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 21:19 / Updated at June 12, 2020 16:52