3-azageranylgeranyl diphosphate - Moligand™ , Inhibitor of geranylgeranyl diphosphate synthase, CAS No.A607150, Inhibitor of geranylgeranyl diphosphate synthase

CAS: A607150 Cat. No.: A607150 PubChem CID: 447278

GRADE & PURITY Moligand™

Synonyms

DTXSID70332249 | 2-[methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]ethyl phosphono hydrogen phosphate | 3-Azageranylgeranyl diphosphate | 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE | BDBM50113289 | GTPL3199 | 3-aza-g

Storage

Room temperature

Specifications

Sinónimos

DTXSID70332249 | 2-[methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]ethyl phosphono hydrogen phosphate | 3-Azageranylgeranyl diphosphate | 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE | BDBM50113289 | GTPL3199 | 3-aza-g

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of geranylgeranyl diphosphate synthase

Nombres e identificadores

Sonrisas canónicas

CN(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)CCOP(=O)(OP(=O)(O)O)O

IUPAC Name

{[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxy}phosphonic acid

InChIKey

OEMBPHBKZPOPBN-NWLVNBMCSA-N

INCHI

1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+

Isómeros SMILES

CC(=CCC/C(=C/CC/C(=C/CCN(C)CCOP(=O)(O)OP(=O)(O)O)/C)/C)C

PubChem CID

447278

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Organic pyrophosphates Phosphoethanolamines Monoalkyl phosphates Trialkylamines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sesquiterpenoid - Farsesane sesquiterpenoid - Organic pyrophosphate - Phosphoethanolamine - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Tertiary aliphatic amine - Tertiary amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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

Objetivos asociados (humanos)

GGPS1 Tchem Geranylgeranyl pyrophosphate synthase (2 Activities)

Discover Target: GGPS1

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 453.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 15
• Exact Mass: 453.205 Da
• Monoisotopic Mass: 453.205 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 663.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1