RO8994 - ≥98% , CAS No.1309684-94-3

CAS: 1309684-94-3 Cat. No.: R412215 Formula: C₃₁H₃₁Cl₂FN₄O₄ Molecular Weight: 613.51 PubChem CID: 53238217

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

RO8994 is a potent and selective spiroindolinone small-molecule MDM2 inhibitor with IC50 of 5 nM and 20 nM in HTRF binding assays and MTT proliferation assays, respectively.

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771109
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771109
• Canonical Smiles: CC(C)(C)CC1C2(C(C(N1)C(=O)NC3=C(C=C(C=C3)C(=O)N)OC)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O
• IUPAC Name: (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• InChIKey: MURAVORBGFDSMA-ISKXDESKSA-N
• INCHI: 1S/C31H31Cl2FN4O4/c1-30(2,3)14-23-31(18-10-9-16(32)13-21(18)37-29(31)41)24(17-6-5-7-19(33)25(17)34)26(38-23)28(40)36-20-11-8-15(27(35)39)12-22(20)42-4/h5-13,23-24,26,38H,14H2,1-4H3,(H2,35,39)(H,36,40)(H,37,41)/t23-,24-,26+,31+/m0/s1
• Isomeric SMILES: CC(C)(C)C[C@H]1[C@@]2([C@H]([C@@H](N1)C(=O)NC3=C(C=C(C=C3)C(=O)N)OC)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O
• PubChem CID: 53238217
• Molecular Weight: 613.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Alpha amino acid amides Phenylpyrrolidines Benzamides Indolines Methoxyanilines Anilides Benzoyl derivatives Anisoles Pyrrolidinecarboxamides Methoxybenzenes N-arylamides Phenoxy compounds Fluorobenzenes Chlorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Aryl chlorides Pyrroles Lactams Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Dialkylamines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Alpha-amino acid amide - 3-phenylpyrrolidine - Alpha-amino acid or derivatives - Indole or derivatives - Dihydroindole - Benzamide - Anilide - Methoxyaniline - Phenoxy compound - Methoxybenzene - Benzoyl - N-arylamide - Anisole - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Chlorobenzene - Aralkylamine - Fluorobenzene - Halobenzene - Alkyl aryl ether - Aryl chloride - Aryl fluoride - Aryl halide - Pyrrole - Pyrrolidine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Primary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Ether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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)

MDM2 Tchem E3 ubiquitin-protein ligase Mdm2 (1 Activities)

Discover Target: MDM2

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

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

SW480 (6023 Activities)

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

HepG2 (196354 Activities)

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

SJSA-1 (970 Activities)

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

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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

Liver microsome (341 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 613.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 612.171 Da
• Monoisotopic Mass: 612.171 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1040.000
• 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