Vorasidenib (AG-881) - Moligand™, ≥98% , IDH1/IDH2 inhibitor, CAS No.1644545-52-7, IDH1/IDH2 inhibitor

CAS: 1644545-52-7 Cat. No.: V305105 Molecular Weight: 414.74 PubChem CID: 117817422

GRADE & PURITY Moligand™, ≥98%

Synonyms

6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine | AG 881 [WHO-DD] | C73178 | Vorasidenib [INN] | 6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine | BDBM2799

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Vorasidenib (AG-881) is a brain penetrant second-generation dual mutant isocitrate dehydrogenases 1 and 2 (mIDH1/2) inhibitor. Vorasidenib (AG-881) exhibits nanomolar inhibition of (D)-2-hydroxyglutarate (D-2-HG), and the IC50 ranges of 0.04~22 nM against IDH1 R132C, IDH1 R132G, IDH1 R132H and IDH1 R132S and 7~14 nM against IDH2 R140Q and 130 nM against IDH2 R172K. Vorasidenib can be used for the study of grade 2 astrocytoma or oligodendroglioma with a susceptible IDH1/2 mutation

Specifications

Synonyms

6-(6-chloropyridin-2-yl)-2-N, 4-N-bis[(2R)-1, 1, 1-trifluoropropan-2-yl]-1, 3, 5-triazine-2, 4-diamine | AG 881 [WHO-DD] | C73178 | Vorasidenib [INN] | 6-(6-chloropyridin-2-yl)-N~2~, N~4~-bis[(2R)-1, 1, 1-trifluoropropan-2-yl]-1, 3, 5-triazine-2, 4-diamine | BDBM2799

Specifications & Purity

Moligand™, ≥98%

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

IDH1/IDH2 inhibitor

Purity

≥98%

Product Properties

• ALogP: 5.3

Names and Identifiers

• Pubchem Sid: 504772836
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772836
• Canonical Smiles: CC(C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)NC(C)C(F)(F)F
• IUPAC Name: 6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
• InChIKey: QCZAWDGAVJMPTA-RNFRBKRXSA-N
• INCHI: 1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
• Isomeric SMILES: C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)N[C@H](C)C(F)(F)F
• PubChem CID: 117817422
• Molecular Weight: 414.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazine-2,4-diamines
• Alternative Parents: Secondary alkylarylamines N-aliphatic s-triazines 2-halopyridines Aryl chlorides 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-diamine-s-triazine - 2-halopyridine - N-aliphatic s-triazine - Secondary aliphatic/aromatic amine - 1,3,5-triazine - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
• 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)

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (4 Activities)

Discover Target: IDH1

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

IDH2 Tclin Isocitrate dehydrogenase [NADP], mitochondrial (2 Activities)

Discover Target: IDH2

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

HT-1080 (3966 Activities)

Explore this target

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

U-87 MG (3946 Activities)

Explore this target

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 414.740 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 414.079 Da
• Monoisotopic Mass: 414.079 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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