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
Thumb
Weight
Average: 587.691
Monoisotopic: 587.252602641
Chemical Formula
C27H37N7O6S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:
Machine Learning
Data Science
Drug Discovery
Accelerate your drug discovery research with our fully connected ADMET dataset
Learn more
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
With our commercial data, access important information on dangerous risks, contraindications, and adverse effects.
Learn more
Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCoagulation factor VIINot AvailableHumans
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
Medicalerrors
Reduce medical errors
and improve treatment outcomes with our comprehensive & structured data on drug adverse effects.
Learn more
Reduce medical errors & improve treatment outcomes with our adverse effects data
Learn more
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
PubChem Compound
5326876
PubChem Substance
46504568
ChemSpider
4484168
ZINC
ZINC000014881275
PDBe Ligand
3CB
PDB Entries
1wss

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0418 mg/mLALOGPS
logP0.09ALOGPS
logP-3.7ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)12.93ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area241.41 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity174.64 m3·mol-1ChemAxon
Polarizability61.4 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9477
Blood Brain Barrier+0.5198
Caco-2 permeable-0.6923
P-glycoprotein substrateSubstrate0.6922
P-glycoprotein inhibitor INon-inhibitor0.8418
P-glycoprotein inhibitor IINon-inhibitor0.9872
Renal organic cation transporterNon-inhibitor0.8947
CYP450 2C9 substrateNon-substrate0.6431
CYP450 2D6 substrateNon-substrate0.8144
CYP450 3A4 substrateNon-substrate0.6268
CYP450 1A2 substrateNon-inhibitor0.8843
CYP450 2C9 inhibitorNon-inhibitor0.7814
CYP450 2D6 inhibitorNon-inhibitor0.9005
CYP450 2C19 inhibitorNon-inhibitor0.7713
CYP450 3A4 inhibitorNon-inhibitor0.9116
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9376
Ames testNon AMES toxic0.6669
CarcinogenicityNon-carcinogens0.7664
BiodegradationNot ready biodegradable0.9828
Rat acute toxicity2.4649 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.974
hERG inhibition (predictor II)Non-inhibitor0.7789
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Learn more
Accelerate your drug discovery research with our ADMET & drug target dataset
Learn more
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 on September 11, 2007 17:48 / Updated on June 12, 2020 16:52