WNY0824 - Moligand™ , Inhibitor of bromodomain containing 2;Inhibitor of bromodomain containing 3;Inhibitor of bromodomain containing 4;Inhibitor of bromodomain testis associated;Inhibitor of polo like kinase 1, CAS No.W614873, Inhibitor of bromodomain containing 2;Inhibitor of bromodomain containing 3;Inhibitor of bromodomain containing 4;Inhibitor of bromodomain testis associated;Inhibitor of polo like kinase 1

CAS: W614873 Cat. No.: W614873 PubChem CID: 156775102

GRADE & PURITY Moligand™

Synonyms

compound 9b;PLK1/BRD4-IN-1;WNY-0824

Storage

Room temperature

Specifications

Synonyms

compound 9b;PLK1/BRD4-IN-1;WNY-0824

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of bromodomain containing 2;Inhibitor of bromodomain containing 3;Inhibitor of bromodomain containing 4;Inhibitor of bromodomain testis associated;Inhibitor of polo like kinase 1

Names and Identifiers

• Canonical Smiles: CC[C@H]1N(CC2CCCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2n2c(C)nnc12
• IUPAC Name: 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• InChIKey: QUMCIHKVKQYNPA-RUZDIDTESA-N
• INCHI: 1S/C31H43N9O2/c1-5-25-29-37-36-20(2)40(29)26-18-32-31(35-28(26)39(25)19-21-9-7-6-8-10-21)34-24-12-11-22(17-27(24)42-4)30(41)33-23-13-15-38(3)16-14-23/h11-12,17-18,21,23,25H,5-10,13-16,19H2,1-4H3,(H,33,41)(H,32,34,35)/t25-/m1/s1
• Isomeric SMILES: CC[C@@H]1C2=NN=C(N2C3=CN=C(N=C3N1CC4CCCCC4)NC5=C(C=C(C=C5)C(=O)NC6CCN(CC6)C)OC)C
• PubChem CID: 156775102

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Guanidinobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Guanidinobenzoic acids and derivatives
• Alternative Parents: Pteridines and derivatives Benzamides Phenoxy compounds Methoxybenzenes Dialkylarylamines Benzoyl derivatives Anisoles Aralkylamines Aminopyrimidines and derivatives Alkyl aryl ethers Piperidines N-acyl amines Imidolactams Heteroaromatic compounds Azoles Trialkylamines Amino acids and derivatives Secondary amines Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Guanidinobenzoic acid or derivatives - Pteridine - Benzamide - Phenoxy compound - Methoxybenzene - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenol ether - Benzoyl - Anisole - Aralkylamine - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Pyrimidine - Piperidine - N-acyl-amine - Heteroaromatic compound - Azole - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as guanidinobenzoic acids and derivatives. These are aromatic compounds containing a guanidine group linked to the benzene ring of a benzoic acid (or a derivative thereof).
• 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)

BRD4 Tchem Bromodomain-containing protein 4 (1 Activities)

Discover Target: BRD4

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (0 Activities)

Discover Target: PLK1

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

BRDT Tchem Bromodomain testis-specific protein (0 Activities)

Discover Target: BRDT

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

BRD3 Tchem Bromodomain-containing protein 3 (0 Activities)

Discover Target: BRD3

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

BRD2 Tchem Bromodomain-containing protein 2 (0 Activities)

Discover Target: BRD2

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

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

A-375 (9258 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

PC-3 (62116 Activities)

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

SK-OV-3 (52876 Activities)

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

LNCaP (8286 Activities)

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

MV4-11 (7307 Activities)

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

CWR22R (2180 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

BRD4 Tchem Cereblon/Bromodomain-containing protein 4 (275 Activities)

Discover Target: BRD4

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

Mechanisms of Action