2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)
- DrugBank Accession Number
- DB04758
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) (DB04758)
- Weight
- Average: 555.649
Monoisotopic: 555.226387891 - Chemical Formula
- C26H33N7O5S
- 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 UCoagulation factor VII 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
- Glutamine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Tryptamines and derivatives / 3-alkylindoles / Organosulfonamides / Organic sulfonamides / Benzene and substituted derivatives / N-acyl amines / Substituted pyrroles show 11 more
- Substituents
- 3-alkylindole / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amidine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group show 32 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FJGWLOKDOKYXMU-FCHUYYIVSA-N
- InChI
- InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1
- IUPAC Name
- (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(1H-indol-3-yl)propanamido]pentanediamide
- SMILES
- CCS(=O)(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC1=CC=C(C=C1)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326883
- PubChem Substance
- 46508470
- ChemSpider
- 4484175
- ZINC
- ZINC000003989238
- PDBe Ligand
- P5B
- PDB Entries
- 1wun
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 0.0212 mg/mL ALOGPS logP 0.29 ALOGPS logP -1 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 9.65 Chemaxon pKa (Strongest Basic) 11.4 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 213.12 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 157.03 m3·mol-1 Chemaxon Polarizability 57.15 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.69 Caco-2 permeable - 0.7312 P-glycoprotein substrate Substrate 0.7428 P-glycoprotein inhibitor I Non-inhibitor 0.8727 P-glycoprotein inhibitor II Non-inhibitor 0.9822 Renal organic cation transporter Non-inhibitor 0.7497 CYP450 2C9 substrate Non-substrate 0.652 CYP450 2D6 substrate Non-substrate 0.7988 CYP450 3A4 substrate Non-substrate 0.5731 CYP450 1A2 substrate Non-inhibitor 0.7816 CYP450 2C9 inhibitor Non-inhibitor 0.7028 CYP450 2D6 inhibitor Non-inhibitor 0.8147 CYP450 2C19 inhibitor Non-inhibitor 0.6597 CYP450 3A4 inhibitor Non-inhibitor 0.6911 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6709 Ames test Non AMES toxic 0.6058 Carcinogenicity Non-carcinogens 0.7795 Biodegradation Not ready biodegradable 0.9953 Rat acute toxicity 2.4945 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9197 hERG inhibition (predictor II) Non-inhibitor 0.6477
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.92085 predictedDeepCCS 1.0 (2019) [M+H]+ 216.15295 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.9405 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to factor IXa in the presence of tissue factor and calcium
- Specific Function
- calcium ion binding
- Gene Name
- F7
- Uniprot ID
- P08709
- Uniprot Name
- Coagulation factor VII
- Molecular Weight
- 51593.465 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52