3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID
Identification
- Generic Name
- 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID
- DrugBank Accession Number
- DB04593
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID (DB04593)
- Weight
- Average: 587.691
Monoisotopic: 587.252602641 - Chemical Formula
- C27H37N7O6S
- 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
- Isoleucine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Benzoic acids / Benzoyl derivatives / Organosulfonamides / Organic sulfonamides / N-acyl amines / Aminosulfonyl compounds / Secondary carboxylic acid amides show 8 more
- Substituents
- Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amidine / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl show 27 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
- UBGNMISWPGURDN-XORNHQRDSA-N
- InChI
- InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1
- IUPAC Name
- 3-({[(1R,2R)-1-{[(1S)-3-carbamimidoyl-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]sulfamoyl}methyl)benzoic acid
- SMILES
- CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(=CC=C1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCC1=CC=C(C=C1)C(N)=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326876
- PubChem Substance
- 46504568
- ChemSpider
- 4484168
- ZINC
- ZINC000014881275
- PDBe Ligand
- 3CB
- PDB Entries
- 1wss
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 0.0418 mg/mL ALOGPS logP 0.09 ALOGPS logP -3.7 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 4.03 Chemaxon pKa (Strongest Basic) 12.93 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 241.41 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 174.64 m3·mol-1 Chemaxon Polarizability 61.4 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9477 Blood Brain Barrier + 0.5198 Caco-2 permeable - 0.6923 P-glycoprotein substrate Substrate 0.6922 P-glycoprotein inhibitor I Non-inhibitor 0.8418 P-glycoprotein inhibitor II Non-inhibitor 0.9872 Renal organic cation transporter Non-inhibitor 0.8947 CYP450 2C9 substrate Non-substrate 0.6431 CYP450 2D6 substrate Non-substrate 0.8144 CYP450 3A4 substrate Non-substrate 0.6268 CYP450 1A2 substrate Non-inhibitor 0.8843 CYP450 2C9 inhibitor Non-inhibitor 0.7814 CYP450 2D6 inhibitor Non-inhibitor 0.9005 CYP450 2C19 inhibitor Non-inhibitor 0.7713 CYP450 3A4 inhibitor Non-inhibitor 0.9116 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9376 Ames test Non AMES toxic 0.6669 Carcinogenicity Non-carcinogens 0.7664 Biodegradation Not ready biodegradable 0.9828 Rat acute toxicity 2.4649 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.974 hERG inhibition (predictor II) Non-inhibitor 0.7789
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