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Identification
Name 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
Accession Number DB04606
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number Not Available
Weight Average: 613.728
Monoisotopic: 613.268252705
Chemical Formula C29H39N7O6S
InChI Key InChIKey=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
Plain Text
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
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
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
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
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 1.32e-02 g/l 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 ChemAxon
rotatable bond count 16 ChemAxon
refractivity 172.77 ChemAxon
polarizability 64.89 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 5326888 Link_out
PubChem Substance 46507880 Link_out
HET 5PI Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries Not Available
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Coagulation factor VII

Pharmacological action: unknown

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, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to factor IXa in the presence of tissue factor and calcium

Organism class: human
UniProt ID: P08709 Link_out
Gene: F7 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out
Comments
Drug created on September 11, 2007 11:48 / Updated on February 08, 2013 16:23