(5-{3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-1h-Indazol-6-Yl}-2h-1,2,3-Triazol-4-Yl)methanol , CAS No.916767-35-6

CAS: 916767-35-6 Cat. No.: P669292 Molecular Weight: 427.5

Synonyms

(5-(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-1H-indazol-6-yl)-1H-1,2,3-triazol-4-yl)methanol | U77F86VL6N | (5-{3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-1h-Indazol-6-Yl}-2h-1,2,3-Triazol-4-Yl)methanol | UNII-U77F86VL6N | 5-(3-(5-(1-Piperidinylmethyl)-

Storage

Room temperature

Specifications

Synonyms

(5-(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-1H-indazol-6-yl)-1H-1, 2, 3-triazol-4-yl)methanol | U77F86VL6N | (5-{3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-1h-Indazol-6-Yl}-2h-1, 2, 3-Triazol-4-Yl)methanol | UNII-U77F86VL6N | 5-(3-(5-(1-Piperidinylmethyl)-

Storage

Room temperature

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)CC2=CC3=C(C=C2)NC(=C3)C4=NNC5=C4C=CC(=C5)C6=NNN=C6CO
• IUPAC Name: [5-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]-2H-triazol-4-yl]methanol
• InChIKey: FNWHPLLNMLOZTL-UHFFFAOYSA-N
• INCHI: 1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
• Isomeric SMILES: C1CCN(CC1)CC2=CC3=C(C=C2)NC(=C3)C4=NNC5=C4C=CC(=C5)C6=NNN=C6CO
• Molecular Weight: 427.5
• Reaxy-Rn: 12137221
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12137221&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,3-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,3-triazoles
• Alternative Parents: Indoles Indazoles Aralkylamines Substituted pyrroles Piperidines Benzenoids Pyrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,3-triazole - Benzopyrazole - Indazole - Indole - Indole or derivatives - Aralkylamine - Benzenoid - Piperidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Pyrazole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Alcohol - Primary alcohol - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.
• External Descriptors: piperidines - indoles - triazoles - indazoles

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)

CHEK1 Tchem Serine/threonine-protein kinase Chk1 (1 Activities)

Discover Target: CHEK1

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

CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)

Discover Target: CDK7

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

CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)

Discover Target: CHEK1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 427.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 427.212 Da
• Monoisotopic Mass: 427.212 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 631.000
• 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