WX-UK1 - Moligand™ , Inhibitor of coagulation factor II; thrombin;Inhibitor of plasminogen;Inhibitor of plasminogen activator; urokinase;Inhibitor of tryptase gamma 1, CAS No.W614884, Inhibitor of coagulation factor II; thrombin;Inhibitor of plasminogen;Inhibitor of plasminogen activator; urokinase;Inhibitor of tryptase gamma 1

CAS: W614884 Cat. No.: W614884 PubChem CID: 9895193

GRADE & PURITY Moligand™

Synonyms

BDBM23891 | MS-30724 | WX-UK1 | AKOS030526723 | ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-{[2,4,6-tris(propan-2-yl)benzene]sulfonamido}propanoyl]piperazine-1-carboxylate | A911340 | UNII-00LOF6890B | 3-amidinophenylalanine deriv., 35 | 1-Piperazinecarboxy

Storage

Room temperature

Specifications

Sinónimos

BDBM23891 | MS-30724 | WX-UK1 | AKOS030526723 | ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-{[2,4,6-tris(propan-2-yl)benzene]sulfonamido}propanoyl]piperazine-1-carboxylate | A911340 | UNII-00LOF6890B | 3-amidinophenylalanine deriv., 35 | 1-Piperazinecarboxy

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of coagulation factor II; thrombin;Inhibitor of plasminogen;Inhibitor of plasminogen activator; urokinase;Inhibitor of tryptase gamma 1

Nombres e identificadores

Sonrisas canónicas

CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N

IUPAC Name

ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate

InChIKey

ISJSHQTWOHGCMM-NDEPHWFRSA-N

INCHI

1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1

Isómeros SMILES

CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C

PubChem CID

9895193

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Amphetamines and derivatives Benzenesulfonamides Piperazine carboxylic acids Phenylpropanes Benzenesulfonyl compounds Cumenes Organosulfonamides Carbamate esters Aminosulfonyl compounds Tertiary carboxylic acid amides Carboximidamides Carboxamidines Azacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Amphetamine or derivatives - Benzenesulfonamide - Piperazine-1-carboxylic acid - Phenylpropane - Cumene - Benzenesulfonyl group - Benzenoid - Piperazine - Organosulfonic acid amide - 1,4-diazinane - Monocyclic benzene moiety - Aminosulfonyl compound - Carbamic acid ester - Tertiary carboxylic acid amide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid amidine - Amidine - Carboximidamide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

ST14 Tchem Suppressor of tumorigenicity 14 protein (1 Activities)

Discover Target: ST14

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TPSG1 Tchem Tryptase gamma (0 Activities)

Discover Target: TPSG1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PLG Tclin Plasminogen (4 Activities)

Discover Target: PLG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PLAU Tchem Urokinase-type plasminogen activator (6 Activities)

Discover Target: PLAU

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

F2 Tclin Prothrombin (3 Activities)

Discover Target: F2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KLKB1 Tclin Plasma kallikrein (2047 Activities)

Discover Target: KLKB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F10 Tclin Coagulation factor X (9693 Activities)

Discover Target: F10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLAT Tclin Tissue-type plasminogen activator (1057 Activities)

Discover Target: PLAT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)

Discover Target: PLAU

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ST14 Tchem Matriptase (677 Activities)

Discover Target: ST14

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TPSG1 Tchem Tryptase gamma (16 Activities)

Discover Target: TPSG1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 613.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 613.33 Da
• Monoisotopic Mass: 613.33 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1