ALK2-IN-1 - Moligand™, ≥98% , Inhibitor of activin A receptor type 1, CAS No.2141955-96-4, Inhibitor of activin A receptor type 1

CAS: 2141955-96-4 Cat. No.: A412609 Formule: C₃₁H₄₂N₆O₄ Poids moléculaire: 562.70

GRADE & PURITY Moligand™, ≥98%

Synonyms

BLU-782 | fidrisertib | 4-[6-[5-[4-ethoxy-1-(1-methylethyl)-4-piperidinyl]-2-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]-1-piperazinecarboxylic acid, (3R)-tetrahydro-3-furanyl ester | Activin Receptor-like Kinase 2 Inhibitor 1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

ALK2-IN-1 (BLU-782) is a potent and selective inhibitor of Activin receptor-like kinase (ALK2) mutant R206H with binding IC50 of <10 nM.

Specifications

Synonymes

BLU-782 | fidrisertib | 4-[6-[5-[4-ethoxy-1-(1-methylethyl)-4-piperidinyl]-2-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]-1-piperazinecarboxylic acid, (3R)-tetrahydro-3-furanyl ester | Activin Receptor-like Kinase 2 Inhibitor 1

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

ALK2-IN-1 (BLU-782) is a potent and selective inhibitor of Activin receptor-like kinase (ALK2) mutant R206H with binding IC50 of <10 nM.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of activin A receptor type 1

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528763075
• Sourires canoniques: CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)OC6CCOC6
• IUPAC Name: [(3R)-oxolan-3-yl] 4-[6-[5-(4-ethoxy-1-propan-2-ylpiperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
• InChIKey: SWVYYNLRVIYURK-AREMUKBSSA-N
• INCHI: 1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1
• Isomères SMILES: CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)O[C@@H]6CCOC6
• Poids moléculaire: 562.70
• Reaxy-Rn: 58038828
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=58038828&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Piperazine carboxylic acids Dialkylarylamines Methylpyridines Aminopyridazines Piperidines Tetrahydrofurans Heteroaromatic compounds Carbamate esters Trialkylamines Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Piperazine-1-carboxylic acid - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Methylpyridine - Aminopyridazine - Pyridine - Pyridazine - Piperidine - Heteroaromatic compound - Carbamic acid ester - Tetrahydrofuran - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - 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

Cibles associées (humaines)

ACVR1 Tchem Activin receptor type-1 (0 Activities)

Discover Target: ACVR1

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

Propriétés chimiques et physiques

• Poids moléculaire: 562.700 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 562.327 Da
• Monoisotopic Mass: 562.327 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 862.000
• 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