2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
Identification
- Generic Name
- 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
- DrugBank Accession Number
- DB04606
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) (DB04606)
- Weight
- Average: 613.728
Monoisotopic: 613.268252705 - Chemical Formula
- C29H39N7O6S
- 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 / Serotonins / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / 3-alkylindoles / Alkyl aryl ethers / Benzene and substituted derivatives / Substituted pyrroles / N-acyl amines / Organosulfonamides show 12 more
- Substituents
- 3-alkylindole / Alkyl aryl ether / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amidine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 35 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
- UHMORXPPNXDKHY-LOSJGSFVSA-N
- InChI
- InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
- IUPAC Name
- (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(5-propoxy-1H-indol-3-yl)propanamido]pentanediamide
- SMILES
- CCCOC1=CC2=C(NC=C2C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC2=CC=C(C=C2)C(N)=N)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326888
- PubChem Substance
- 46507880
- ChemSpider
- 4484180
- ZINC
- ZINC000003989246
- PDBe Ligand
- 5PI
- PDB Entries
- 1wv7
Clinical Trials
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 0.0132 mg/mL ALOGPS logP 1.01 ALOGPS logP -0.34 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 9.67 Chemaxon pKa (Strongest Basic) 11.38 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 222.35 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 172.77 m3·mol-1 Chemaxon Polarizability 64.89 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 + 0.6842 Caco-2 permeable - 0.6995 P-glycoprotein substrate Substrate 0.7882 P-glycoprotein inhibitor I Non-inhibitor 0.7786 P-glycoprotein inhibitor II Non-inhibitor 0.9722 Renal organic cation transporter Non-inhibitor 0.7528 CYP450 2C9 substrate Non-substrate 0.7145 CYP450 2D6 substrate Non-substrate 0.7742 CYP450 3A4 substrate Substrate 0.574 CYP450 1A2 substrate Non-inhibitor 0.7539 CYP450 2C9 inhibitor Non-inhibitor 0.6601 CYP450 2D6 inhibitor Non-inhibitor 0.8692 CYP450 2C19 inhibitor Non-inhibitor 0.6251 CYP450 3A4 inhibitor Non-inhibitor 0.5881 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5141 Ames test Non AMES toxic 0.613 Carcinogenicity Non-carcinogens 0.7237 Biodegradation Not ready biodegradable 0.9968 Rat acute toxicity 2.5330 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9155 hERG inhibition (predictor II) Inhibitor 0.5401
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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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific 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, o...
- Gene Name
- F7
- Uniprot ID
- P08709
- Uniprot Name
- Coagulation factor VII
- Molecular Weight
- 51593.465 Da
Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52