elenestinib - Moligand™ , Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of platelet derived growth factor receptor alpha, CAS No.2505078-08-8, Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of platelet derived growth factor receptor alpha

CAS: 2505078-08-8 Cat. No.: E610097 EC Number: 887-932-9 PubChem CID: 155190269

GRADE & PURITY Moligand™

Synonyms

(S)-2-(4-(4-(4-(5-(1-amino-1-(4-fluorophenyl)ethyl)pyrimidin-2-yl)piperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol | 2505078-08-8 | Elenestinib | 6FBM4CP6RK | exampl4 4 [WO2020210293A1] | MS-29783 | HY-152839 | 1H-Pyrazole-1-et

Storage

Room temperature

Specifications

Synonyms

(S)-2-(4-(4-(4-(5-(1-amino-1-(4-fluorophenyl)ethyl)pyrimidin-2-yl)piperazin-1-yl)pyrrolo[2, 1-f][1, 2, 4]triazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol | 2505078-08-8 | Elenestinib | 6FBM4CP6RK | exampl4 4 [WO2020210293A1] | MS-29783 | HY-152839 | 1H-Pyrazole-1-et

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of platelet derived growth factor receptor alpha

Names and Identifiers

• Canonical Smiles: C[C@](c1ccc(cc1)F)(c1cnc(nc1)N1CCN(CC1)c1ncnn2c1cc(c2)c1cn(nc1)CCO)N
• IUPAC Name: 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol
• InChIKey: IPMARPMXSFFZFG-MHZLTWQESA-N
• INCHI: 1S/C27H29FN10O/c1-27(29,21-2-4-23(28)5-3-21)22-14-30-26(31-15-22)36-8-6-35(7-9-36)25-24-12-19(17-38(24)34-18-32-25)20-13-33-37(16-20)10-11-39/h2-5,12-18,39H,6-11,29H2,1H3/t27-/m0/s1
• Isomeric SMILES: C[C@](C1=CC=C(C=C1)F)(C2=CN=C(N=C2)N3CCN(CC3)C4=NC=NN5C4=CC(=C5)C6=CN(N=C6)CCO)N
• PubChem CID: 155190269

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Pyrrolo[2,1-f][1,2,4]triazines Dialkylarylamines Fluorobenzenes Aminotriazines Aminopyrimidines and derivatives Imidolactams 1,2,4-triazines Heteroaromatic compounds Azoles Azacyclic compounds Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Pyrrolo[2,1-f][1,2,4]triazine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Aminotriazine - Aminopyrimidine - 1,2,4-triazine - Imidolactam - Benzenoid - Triazine - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Tertiary amine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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)

PDGFRA Tclin Platelet-derived growth factor receptor alpha (0 Activities)

Discover Target: PDGFRA

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

KIT Tclin Mast/stem cell growth factor receptor Kit (0 Activities)

Discover Target: KIT

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

Chemical and Physical Properties

• Molecular Weight: 528.600 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 528.251 Da
• Monoisotopic Mass: 528.251 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 789.000
• 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