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Identification
Name2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
Accession NumberDB04606
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 613.728
Monoisotopic: 613.268252705
Chemical FormulaC29H39N7O6S
InChI KeyUHMORXPPNXDKHY-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentPeptides
Alternative parentsN-acyl-alpha Amino Acids and Derivatives; Serotonins; Alpha Amino Acid Amides; Indoles; Phenol Ethers; Alkyl Aryl Ethers; Substituted Pyrroles; Sulfonyls; Sulfonamides; Primary Carboxylic Acid Amides; Secondary Carboxylic Acid Amides; Enolates; Carboxamidines; Carboxylic Acids; Polyamines
Substituentsserotonin; n-acyl-alpha amino acid or derivative; alpha-amino acid amide; tryptamine; triptan; alpha-amino acid or derivative; indole; indole or derivative; phenol ether; alkyl aryl ether; benzene; substituted pyrrole; sulfonamide; sulfonic acid derivative; sulfonyl; pyrrole; carboxamide group; primary carboxylic acid amide; secondary carboxylic acid amide; ether; carboxylic acid amidine; polyamine; carboxylic acid; enolate; amidine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.6601
CYP450 2D6 substrate Non-inhibitor 0.8692
CYP450 2C19 substrate Non-inhibitor 0.6251
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.32e-02 g/lALOGPS
logP1.01ALOGPS
logP-0.34ChemAxon
logS-4.7ALOGPS
pKa (strongest acidic)9.67ChemAxon
pKa (strongest basic)11.38ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count7ChemAxon
polar surface area222.35ChemAxon
rotatable bond count16ChemAxon
refractivity172.77ChemAxon
polarizability64.89ChemAxon
number of rings3ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5326888
PubChem Substance46507880
HET5PI
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Coagulation factor VII

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Coagulation factor VII P08709 Details
Comments
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Drug created on September 11, 2007 11:48 / Updated on September 16, 2013 17:25