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 Molecular Weight: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of activin A receptor type 1

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • 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: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Molecular Weight: 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