1-[4-[4-[2-[4-chloro-3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methylurea - Moligand™ , Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibit, Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit gamma;Inhibitor of SMG1 nonsense mediated

CAS: C608659 Cat. No.: C608659 PubChem CID: 71458575
AVAILABLE TO ORDER
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
Synonyms
compound 11j
Storage
Room temperature
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
5mg
C608659-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$799.90
25mg
C608659-25mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$1,199.90
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Why this grade

Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
compound 11j
Specifications & Purity
Moligand™
Storage
Room temperature
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit alpha;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit gamma;Inhibitor of SMG1 nonsense mediated
Names and Identifiers
Canonical SmilesCNC(=O)Nc1ccc(cc1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N(CC)CC)Cl
IUPAC Name1-[4-[4-[2-[4-chloro-3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methylurea
InChIKeyRZFJBSIAXYEPBX-UHFFFAOYSA-N
INCHI1S/C27H28ClN7O3S/c1-4-35(5-2)39(37,38)25-17-21(10-11-22(25)28)32-26-31-15-13-23(34-26)19-12-14-30-24(16-19)18-6-8-20(9-7-18)33-27(36)29-3/h6-17H,4-5H2,1-3H3,(H2,29,33,36)(H,31,32,34)
Isomeric SMILES CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)NC2=NC=CC(=N2)C3=CC(=NC=C3)C4=CC=C(C=C4)NC(=O)NC)Cl
PubChem CID 71458575

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives
SubclassPhenylpyridines
Intermediate Tree Nodes Not available
Direct ParentPhenylpyridines
Alternative Parents Benzenesulfonamides  N-phenylureas  Benzenesulfonyl compounds  Aniline and substituted anilines  Aminopyrimidines and derivatives  Chlorobenzenes  Organosulfonamides  Aryl chlorides  Aminosulfonyl compounds  Heteroaromatic compounds  Ureas  Azacyclic compounds  Carbonyl compounds  Organic oxides  Organochlorides  Amines  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents 2-phenylpyridine - Benzenesulfonamide - N-phenylurea - Benzenesulfonyl group - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Benzenoid - Organosulfonic acid amide - Pyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Urea - Azacycle - Organic oxide - Organohalogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
SMG1 Tchem Serine/threonine-protein kinase SMG1 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
MTOR Tclin Serine/threonine-protein kinase mTOR (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-468 (9477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
PIK3CA PI3-kinase p110-alpha subunit (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight566.100 g/mol
XLogP33.800
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass565.166 Da
Monoisotopic Mass565.166 Da
Topological Polar Surface Area138.000 Ų
Heavy Atom Count39
Formal Charge0
Complexity879.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
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