LDN 214117 - Moligand™, 10mM in DMSO , Inhibitor of activin A receptor type 1;Inhibitor of activin A receptor type IL;Inhibitor of bone morphogenetic protein receptor type IA;Inhibitor of transforming growth factor beta receptor 1, CAS No.1627503-67-6, Inhibitor of activin A receptor type 1;Inhibitor of activin A receptor type IL;Inhibitor of bone morphogenetic protein receptor type IA;Inhibitor of transforming growth factor beta receptor 1

CAS: 1627503-67-6 Cat. No.: L421983 Molecular Weight: 419.52

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

1-[4-[6-Methyl-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

1-[4-[6-Methyl-5-(3, 4, 5-trimethoxyphenyl)-3-pyridinyl]phenyl]piperazine

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Potent and selective inhibitor of type I bone morphogenic protein (BMP) receptor ALK2 (IC50= 24 nM). Shows preference for ALK1 and ALK2 over ALK3 and 164-fold selectivity for BMP6 inhibition (IC50= 100 nM) over TGF-β1. Exhibits improved kinome selectivity

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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;Inhibitor of activin A receptor type IL;Inhibitor of bone morphogenetic protein receptor type IA;Inhibitor of transforming growth factor beta receptor 1

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=N1)C2=CC=C(C=C2)N3CCNCC3)C4=CC(=C(C(=C4)OC)OC)OC
• IUPAC Name: 1-[4-[6-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
• InChIKey: BHUXVRVMMYAXKN-UHFFFAOYSA-N
• INCHI: 1S/C25H29N3O3/c1-17-22(19-14-23(29-2)25(31-4)24(15-19)30-3)13-20(16-27-17)18-5-7-21(8-6-18)28-11-9-26-10-12-28/h5-8,13-16,26H,9-12H2,1-4H3
• Isomeric SMILES: CC1=C(C=C(C=N1)C2=CC=C(C=C2)N3CCNCC3)C4=CC(=C(C(=C4)OC)OC)OC
• Molecular Weight: 419.52
• Reaxy-Rn: 27525509
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27525509&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: Phenylpiperazines
• Alternative Parents: Phenylpyridines N-arylpiperazines Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Aniline and substituted anilines Methylpyridines Alkyl aryl ethers Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Phenylpiperazine - N-arylpiperazine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Methylpyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary amine - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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)

TGFBR1 Tchem TGF-beta receptor type-1 (1 Activities)

Discover Target: TGFBR1

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

BMPR1A Tchem Bone morphogenetic protein receptor type-1A (1 Activities)

Discover Target: BMPR1A

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

ACVR1 Tchem Activin receptor type-1 (5 Activities)

Discover Target: ACVR1

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

ACVRL1 Tchem Serine/threonine-protein kinase receptor R3 (2 Activities)

Discover Target: ACVRL1

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

TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)

Discover Target: TGFBR1

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

RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)

Discover Target: RIPK2

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

HepG2 (196354 Activities)

Explore this target

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

BMPR1A Tchem Bone morphogenetic protein receptor type-1A (678 Activities)

Discover Target: BMPR1A

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

ACVRL1 Tchem Serine/threonine-protein kinase receptor R3 (538 Activities)

Discover Target: ACVRL1

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

ACVR1 Tchem Activin receptor type-1 (1516 Activities)

Discover Target: ACVR1

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

NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1613 Activities)

Discover Target: NOD2

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 419.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 419.221 Da
• Monoisotopic Mass: 419.221 Da
• Topological Polar Surface Area: 55.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 522.000
• 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