2-[[(2R)-1-[[(2S)-3-(4-aminophenyl)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid - Moligand™ , Inhibitor of protein C; inactivator of coagulation factors Va and VIIIa, CAS No.R609143, Inhibitor of protein C; inactivator of coagulation factors Va and VIIIa

CAS: R609143 Cat. No.: R609143 PubChem CID: 76328755

GRADE & PURITY Moligand™

Synonyms

compound 37

Storage

Room temperature

Specifications

Synonyms

compound 37

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of protein C; inactivator of coagulation factors Va and VIIIa

Names and Identifiers

• Canonical Smiles: OC(=O)CN[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)Cc1ccc(cc1)N)CC1CCCCC1
• IUPAC Name: 2-[[(2R)-1-[[(2S)-3-(4-aminophenyl)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
• InChIKey: CHAFCBBAYJKFNL-RPWUZVMVSA-N
• INCHI: 1S/C28H38N6O4/c29-22-12-8-19(9-13-22)15-24(27(37)33-16-20-6-10-21(11-7-20)26(30)31)34-28(38)23(32-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,32H,1-5,14-17,29H2,(H3,30,31)(H,33,37)(H,34,38)(H,35,36)/t23-,24+/m1/s1
• Isomeric SMILES: C1CCC(CC1)C[C@H](C(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O
• PubChem CID: 76328755

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alpha amino acids Amphetamines and derivatives Aniline and substituted anilines Fatty amides Secondary carboxylic acid amides Amino acids Dialkylamines Carboxylic acids Carboximidamides Carboxamidines Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Aniline or substituted anilines - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Amino acid - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboximidamide - Secondary amine - Monocarboxylic acid or derivatives - Amidine - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid amidine - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• 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.
• 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

Associated Targets(Human)

F11 Tchem Coagulation factor XI (2 Activities)

Discover Target: F11

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

PROC Tchem Vitamin K-dependent protein C (3 Activities)

Discover Target: PROC

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

F2 Tclin Prothrombin (2 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

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

F11 Tchem Coagulation factor XI (1733 Activities)

Discover Target: F11

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

PROC Tchem Vitamin K-dependent protein C (491 Activities)

Discover Target: PROC

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

Mechanisms of Action