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Identification
Name2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)
Accession NumberDB04758
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 555.649
Monoisotopic: 555.226387891
Chemical FormulaC26H33N7O5S
InChI KeyFJGWLOKDOKYXMU-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
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; Tryptamines and Derivatives; Alpha Amino Acid Amides; Indoles; Substituted Pyrroles; Benzene and Substituted Derivatives; Sulfonyls; Sulfonamides; Secondary Carboxylic Acid Amides; Primary Carboxylic Acid Amides; Enolates; Carboxamidines; Carboxylic Acids; Polyamines
Substituentsn-acyl-alpha amino acid or derivative; tryptamine; triptan; alpha-amino acid amide; alpha-amino acid or derivative; indole; indole or derivative; benzene; substituted pyrrole; sulfonic acid derivative; sulfonyl; pyrrole; sulfonamide; secondary carboxylic acid amide; carboxamide group; primary carboxylic acid amide; polyamine; carboxylic acid; enolate; amidine; carboxylic acid 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 + 0.69
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 substrate Non-inhibitor 0.7028
CYP450 2D6 substrate Non-inhibitor 0.8147
CYP450 2C19 substrate Non-inhibitor 0.6597
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.12e-02 g/lALOGPS
logP0.29ALOGPS
logP-1ChemAxon
logS-4.4ALOGPS
pKa (strongest acidic)9.65ChemAxon
pKa (strongest basic)11.4ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count7ChemAxon
polar surface area213.12ChemAxon
rotatable bond count13ChemAxon
refractivity157.03ChemAxon
polarizability57.15ChemAxon
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 Compound5326883
PubChem Substance46508470
HETP5B
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 11:49 / Updated on September 16, 2013 17:25