ML 347 - Moligand™, ≥98%(HPLC) , Inhibitor of activin A receptor type 1;Inhibitor of activin A receptor type IL;Inhibitor of bone morphogenetic protein receptor type IA, CAS No.1062368-49-3, Inhibitor of activin A receptor type 1;Inhibitor of activin A receptor type IL;Inhibitor of bone morphogenetic protein receptor type IA

CAS: 1062368-49-3 Cat. No.: M287398 Molecular Weight: 352.39

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

LDN 193719, 1lWY, VU0469381 | 5-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

LDN 193719, 1lWY, VU0469381 | 5-[6-(4-Methoxyphenyl)pyrazolo[1, 5-a]pyrimidin-3-yl]quinoline

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective ALK2 and ALK1 inhibitor (IC50values are 32 and 46 nM, respectively); displays >200 fold selectivity over ALK3 and ALK6 and >400 fold selectivity over VEGF2. Exhibits no activity at ALK4, ALK5 or in a panel of related kinases. Inhibits

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;Inhibitor of activin A receptor type IL;Inhibitor of bone morphogenetic protein receptor type IA

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504770382
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770382
• Canonical Smiles: COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=C5C=CC=NC5=CC=C4)N=C2
• IUPAC Name: 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
• InChIKey: FVRYPYDPKSZGNS-UHFFFAOYSA-N
• INCHI: 1S/C22H16N4O/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21/h2-14H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=C5C=CC=NC5=CC=C4)N=C2
• Molecular Weight: 352.39
• Reaxy-Rn: 18849182
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18849182&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Quinolines and derivatives Pyrazolo[1,5-a]pyrimidines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyridines and derivatives Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - Quinoline - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

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 (1 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 (1 Activities)

Discover Target: ACVRL1

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

PRKAB1 Tchem AMP-activated protein kinase, beta-1 subunit (56 Activities)

Discover Target: PRKAB1

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

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

TGFBR2 Tchem TGF-beta receptor type II (795 Activities)

Discover Target: TGFBR2

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

ACVR1B Tchem Activin receptor type-1B (1131 Activities)

Discover Target: ACVR1B

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

BMPR2 Tchem Bone morphogenetic protein receptor type-2 (640 Activities)

Discover Target: BMPR2

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

BMP4 Tchem Bone morphogenetic protein 4 (33 Activities)

Discover Target: BMP4

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

BMPR1B Tchem Bone morphogenetic protein receptor type-1B (563 Activities)

Discover Target: BMPR1B

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

Liver microsomes (16955 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 7.05, Max Conc. mM: 20
• Molecular Weight: 352.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 352.132 Da
• Monoisotopic Mass: 352.132 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 495.000
• 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