MLN4924 - Moligand™, ≥98% , NEDD8 activating enzyme inhibitor, CAS No.905579-51-3, NEDD8 activating enzyme inhibitor

CAS: 905579-51-3 Cat. No.: M127498 Peso molecular: 443.53

GRADE & PURITY Moligand™, ≥98%

Synonyms

Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester | Pevonedistat

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Sulfamic acid [(1S, 2S, 4R)-4-[4-[[(1S)-2, 3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2, 3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester | Pevonedistat

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

MLN4924 (MLN-4924)is a potent and selective small molecule NEDD8-activating enzyme (NAE) inhibitor.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

NEDD8 activating enzyme inhibitor

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Propiedades del producto

• ALogP: 1.7

Nombres e identificadores

• Pubchem Sid: 488199412
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199412
• Sonrisas canónicas: C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N
• IUPAC Name: [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
• InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
• INCHI: 1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
• Isómeros SMILES: C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N
• Peso molecular: 443.53
• Reaxy-Rn: 23228808
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23228808&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Secondary alkylarylamines Aminopyrimidines and derivatives Substituted pyrroles Imidolactams Cyclopentanols Organic sulfuric acids and derivatives Heteroaromatic compounds Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Indane - Pyrrolopyrimidine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Cyclopentanol - Pyrimidine - Imidolactam - Substituted pyrrole - Cyclic alcohol - Organic sulfuric acid or derivatives - Heteroaromatic compound - Pyrrole - Secondary alcohol - Secondary amine - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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)

NEDD8 Tchem NEDD8 (1 Activities)

Discover Target: NEDD8

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

UBA3 Tchem NEDD8-activating enzyme E1 catalytic subunit (1 Activities)

Discover Target: UBA3

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

NAE1 Tchem NEDD8-activating enzyme E1 regulatory subunit (1 Activities)

Discover Target: NAE1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)

Discover Target: MDM2

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

Caco-2 (12174 Activities)

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

CAPAN-1 (772 Activities)

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

DU-145 (51482 Activities)

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

HT-29 (80576 Activities)

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

Huh-7 (12904 Activities)

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

HuTu80 (255 Activities)

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

K562 (73714 Activities)

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

MCF7 (126967 Activities)

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

MKN-45 (2102 Activities)

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

PLC (23 Activities)

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

RKO (1376 Activities)

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

THP-1 (11052 Activities)

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

U2OS (164939 Activities)

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A549 (127892 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H1299 (3248 Activities)

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HCT-116 (91556 Activities)

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HepG2 (196354 Activities)

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Jurkat (10389 Activities)

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MV4-11 (7307 Activities)

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

TAOK1 Tchem Serine/threonine-protein kinase TAO1 (2019 Activities)

Discover Target: TAOK1

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

UBA1 Tbio Ubiquitin-like modifier-activating enzyme 1 (57 Activities)

Discover Target: UBA1

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

HGC-27 (1452 Activities)

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

UBA5 Tbio Ubiquitin-like modifier-activating enzyme 5 (22 Activities)

Discover Target: UBA5

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

UBA3 Tchem NEDD8-activating enzyme E1 catalytic subunit (128 Activities)

Discover Target: UBA3

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

NAE1 Tchem NEDD8-activating enzyme E1 regulatory subunit (121 Activities)

Discover Target: NAE1

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

SAE1 Tbio SUMO-activating enzyme (861 Activities)

Discover Target: SAE1

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

ATG7 Tchem Ubiquitin-like modifier-activating enzyme ATG7 (562 Activities)

Discover Target: ATG7

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

UBA6 Tchem Ubiquitin-like modifier-activating enzyme 6 (5 Activities)

Discover Target: UBA6

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

LNCaP-Clone-FGC (157 Activities)

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MGC-803 (6426 Activities)

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

CUL1 Tbio Cullin-1 (10 Activities)

Discover Target: CUL1

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

UBA3 Tchem NEDD8 activating enzyme (447 Activities)

Discover Target: UBA3

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

DCUN1D1 Tchem DCN1-like protein 1 (571 Activities)

Discover Target: DCUN1D1

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

NEDD8 Tchem NEDD8 (1 Activities)

Discover Target: NEDD8

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

BEAS-2B (690 Activities)

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GES1 (603 Activities)

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CUL4B Tbio Cullin-4B (16 Activities)

Discover Target: CUL4B

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

DCUN1D1 Tchem DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 (236 Activities)

Discover Target: DCUN1D1

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

CUL1 Tbio NEDD8/Cullin-1 (16 Activities)

Discover Target: CUL1

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

CUL5 Tbio Cullin-5 (5 Activities)

Discover Target: CUL5

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

SARS-CoV-2 (38078 Activities)

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

Cul4a Cullin-4A (23 Activities)

Discover Target: Cul4a

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO (Slightly), Methanol (Slightly)
• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 98°C
• Peso molecular: 443.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 443.163 Da
• Monoisotopic Mass: 443.163 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 734.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Referencias

1. Haoze Song, Jing Liang, Yuanyuan Guo, Yang Liu, Kuiru Sa, Guohong Yan, Wen Xu, Wei Xu, Lixia Chen, Hua Li.  (2023)  A potent GPX4 degrader to induce ferroptosis in HT1080 cells.  EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:38194774] [10.1016/j.ejmech.2023.116110]