(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-methylphenyl)methanone - Moligand™ , Inhibitor of kallikrein related peptidase 14;Inhibitor of kallikrein related peptidase 5;Inhibitor of kallikrein related peptidase 7;Inhibitor of ST14 transmembrane serine, Inhibitor of kallikrein related peptidase 14;Inhibitor of kallikrein related peptidase 5;Inhibitor of kallikrein related peptidase 7;Inhibitor of ST14 transmembrane serine protease matriptase

CAS: A609194 Cat. No.: A609194 PubChem CID: 970375

GRADE & PURITY Moligand™

Synonyms

compound 3

Storage

Room temperature

Specifications

Synonyms

compound 3

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of kallikrein related peptidase 14;Inhibitor of kallikrein related peptidase 5;Inhibitor of kallikrein related peptidase 7;Inhibitor of ST14 transmembrane serine protease matriptase

Names and Identifiers

• Canonical Smiles: Cc1ccc(cc1)C(=O)n1nc(nc1N)c1cccnc1
• IUPAC Name: (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-methylphenyl)methanone
• InChIKey: BIEYFOHSWAIQDF-UHFFFAOYSA-N
• INCHI: 1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)N2C(=NC(=N2)C3=CN=CC=C3)N
• PubChem CID: 970375

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: p-Toluamides Benzoic acids and derivatives Benzoyl derivatives Triazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Benzoic acid or derivatives - P-toluamide - Toluamide - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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)

ST14 Tchem Suppressor of tumorigenicity 14 protein (2 Activities)

Discover Target: ST14

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

KLK7 Tchem Kallikrein-7 (2 Activities)

Discover Target: KLK7

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

KLK5 Tchem Kallikrein-5 (2 Activities)

Discover Target: KLK5

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

F2 Tclin Prothrombin (1 Activities)

Discover Target: F2

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

KLK14 Tchem Kallikrein-14 (1 Activities)

Discover Target: KLK14

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

KLK7 Tchem Kallikrein 7 (657 Activities)

Discover Target: KLK7

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

KLK14 Tchem Kallikrein 14 (94 Activities)

Discover Target: KLK14

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

F12 Tchem Coagulation factor XII (1450 Activities)

Discover Target: F12

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

KLK5 Tchem Kallikrein 5 (307 Activities)

Discover Target: KLK5

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

Discover Target: HSPA5

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

skn-1 Protein skinhead-1 (1832 Activities)

Discover Target: skn-1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 279.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 279.112 Da
• Monoisotopic Mass: 279.112 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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