2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide
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Identification
- Generic Name
- 2-[2-(4-Chloro-Phenylsulfanyl)-Acetylamino]-3-(4-Guanidino-Phenyl)-Propionamide
- DrugBank Accession Number
- DB07105
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 405.9
Monoisotopic: 405.1026238 - Chemical Formula
- C18H20ClN5O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Amphetamines and derivatives / Thiophenol ethers / Alkylarylthioethers / Chlorobenzenes / Fatty amides / Aryl chlorides / Secondary carboxylic acid amides / Guanidines / Primary carboxylic acid amides show 6 more
- Substituents
- Alkylarylthioether / Amphetamine or derivatives / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Aryl thioether / Benzenoid / Carbonyl group / Carboxamide group / Chlorobenzene show 23 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
- IEEYGOJDTRVYGR-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)
- IUPAC Name
- 2-{2-[(4-chlorophenyl)sulfanyl]acetamido}-3-{4-[(diaminomethylidene)amino]phenyl}propanamide
- SMILES
- NC(N)=NC1=CC=C(CC(NC(=O)CSC2=CC=C(Cl)C=C2)C(N)=O)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2bvr
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 0.00672 mg/mL ALOGPS logP 1.52 ALOGPS logP 1.15 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 12.07 Chemaxon pKa (Strongest Basic) 10.8 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 136.59 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 109.67 m3·mol-1 Chemaxon Polarizability 42.04 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 + 0.917 Blood Brain Barrier + 0.9484 Caco-2 permeable - 0.5843 P-glycoprotein substrate Non-substrate 0.5791 P-glycoprotein inhibitor I Non-inhibitor 0.7719 P-glycoprotein inhibitor II Non-inhibitor 0.9545 Renal organic cation transporter Non-inhibitor 0.7071 CYP450 2C9 substrate Non-substrate 0.7897 CYP450 2D6 substrate Non-substrate 0.8043 CYP450 3A4 substrate Non-substrate 0.6067 CYP450 1A2 substrate Inhibitor 0.5476 CYP450 2C9 inhibitor Non-inhibitor 0.5263 CYP450 2D6 inhibitor Non-inhibitor 0.6487 CYP450 2C19 inhibitor Inhibitor 0.5406 CYP450 3A4 inhibitor Inhibitor 0.6638 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5755 Ames test Non AMES toxic 0.5863 Carcinogenicity Non-carcinogens 0.7794 Biodegradation Not ready biodegradable 0.9973 Rat acute toxicity 2.5711 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9793 hERG inhibition (predictor II) Non-inhibitor 0.8598
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-0269400000-c1bbba9995747bbe2dbe Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0w2l-3279400000-52306ea78283a5186d75 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-07vi-0629000000-bf3c6ae4d081179000e5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9230000000-9ba24c6b1d3e280d3b49 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9101000000-6e8f7b3fe7e2c1d1249f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0901100000-8a602b261acd691e1cf6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsProthrombin
- 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 21:18 / Updated at June 12, 2020 16:52