Ro3280 - Moligand™, ≥99% , Inhibitor of FER tyrosine kinase;Inhibitor of polo like kinase 1;Inhibitor of TTK protein kinase, CAS No.1062243-51-9, Inhibitor of FER tyrosine kinase;Inhibitor of polo like kinase 1;Inhibitor of TTK protein kinase

CAS: 1062243-51-9 Cat. No.: R127227 Molecular Weight: 543.61 PubChem CID: 25015677

GRADE & PURITY Moligand™, ≥99%

Synonyms

BCP05205 | HMS3653O21 | PharmaGSID_48511 | 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid | 4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzam

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BCP05205 | HMS3653O21 | PharmaGSID_48511 | 1-ethyl-7-methyl-4-oxo-1, 8-naphthyridine-3-carboxylic acid | 4-((9-Cyclopentyl-7, 7-difluoro-5-methyl-6-oxo-6, 7, 8, 9-tetrahydro-5H-pyrimido[4, 5-b][1, 4]diazepin-2-yl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzam

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Potent and selective PLK inhibitor (IC50= 3 nM). Exhibits selectivity for PLK1 over a panel of other kinases. Inhibits growth of a range of tumor cells linesin vitroand induces apoptosis in leukemia cells. Exhibits antitumor activity in mouse colorectal

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of FER tyrosine kinase;Inhibitor of polo like kinase 1;Inhibitor of TTK protein kinase

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
• INCHI: 1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
• Isomeric SMILES: CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC
• PubChem CID: 25015677
• Molecular Weight: 543.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrimidodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrimidodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidodiazepines
• Alternative Parents: Benzamides Methoxyanilines Benzoyl derivatives Dialkylarylamines Anisoles Phenoxy compounds Methoxybenzenes 1,4-diazepines Alkyl aryl ethers Aminopyrimidines and derivatives Piperidines Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Lactams Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidodiazepine - Benzamide - Benzoic acid or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Para-diazepine - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Piperidine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Lactam - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Carboxylic acid derivative - Secondary amine - Organic oxide - Carbonyl group - Alkyl fluoride - Organohalogen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Alkyl halide - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidodiazepines. These are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
• 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)

FER Tclin Tyrosine-protein kinase Fer (1 Activities)

Discover Target: FER

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

TTK Tchem Dual specificity protein kinase TTK (1 Activities)

Discover Target: TTK

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (3 Activities)

Discover Target: PLK1

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

BRDT Tchem Bromodomain testis-specific protein (576 Activities)

Discover Target: BRDT

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

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

MM1.S (1111 Activities)

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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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Rattus norvegicus (775804 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 27.18, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 27.18, Max Conc. mM: 50
• Molecular Weight: 543.600 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 543.277 Da
• Monoisotopic Mass: 543.277 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 868.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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