(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide - Moligand™ , Inhibitor of mitogen-activated protein kinase 1, CAS No.R609022, Inhibitor of mitogen-activated protein kinase 1

CAS: R609022 Cat. No.: R609022 PubChem CID: 129053491

GRADE & PURITY Moligand™

Synonyms

compound 27

Storage

Room temperature

Specifications

Synonyms

compound 27

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of mitogen-activated protein kinase 1

Names and Identifiers

• Canonical Smiles: OC[C@H](c1cccc(c1)C)NC(=O)[C@H](N1Cc2c(C1=O)cc(cc2)c1nc(ncc1Cl)NC1CCOCC1)C
• IUPAC Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
• InChIKey: XHOJEECXVUMYMF-IQGLISFBSA-N
• INCHI: 1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
• Isomeric SMILES: CC1=CC(=CC=C1)[C@@H](CO)NC(=O)[C@@H](C)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5
• PubChem CID: 129053491

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alanine and derivatives
• Alternative Parents: Isoindolones Isoindoles Toluenes Secondary alkylarylamines Halopyrimidines Aminopyrimidines and derivatives Oxanes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alanine or derivatives - Isoindolone - Isoindole or derivatives - Isoindole - Isoindoline - Toluene - Secondary aliphatic/aromatic amine - Halopyrimidine - Aminopyrimidine - Benzenoid - Pyrimidine - Oxane - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Lactam - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

MAPK1 Tchem Mitogen-activated protein kinase 1 (3 Activities)

Discover Target: MAPK1

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

MAPK3 Tchem MAP kinase ERK1 (4725 Activities)

Discover Target: MAPK3

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A-375 (9258 Activities)

Explore this target

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

COLO 205 (50209 Activities)

Explore this target

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Mus musculus (284745 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

• Molecular Weight: 550.000 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 549.214 Da
• Monoisotopic Mass: 549.214 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 844.000
• 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