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BMS-681 , CAS No.B608133, Antagonist of CCR2;Antagonist of CCR5

COA

Grade & Purity:

Moligand™

PubChem CID: 68764898

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Item Number

B608133

Grouped product items
SKU	Size	Availability	Price	Qty
B608133-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,300.90
B608133-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$4,300.90

View related series

CCR2 Antagonist (17) CCR5 Antagonist (18)

Basic Description

Synonyms	compound 13d
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of CCR2;Antagonist of CCR5

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazanaphthalenes
    - Subclass Benzodiazines
      - Level5 Quinazolines
        Level6 Quinazolinamines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Quinazolines
Direct Parent	Quinazolinamines
Alternative Parents	Alpha amino acids and derivatives Aminopyrimidines and derivatives Secondary alkylarylamines Cyclohexylamines Benzenoids Pyrrolidine-2-ones Imidolactams N-alkylpyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic oxides Organofluorides Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinazolinamine - Alpha-amino acid or derivatives - Aminopyrimidine - Cyclohexylamine - Secondary aliphatic/aromatic amine - Pyrimidine - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Lactam - Secondary amine - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Alkyl fluoride - Carbonyl group - Alkyl halide - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
External Descriptors	Not available
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)

CCR2 Tchem C-C chemokine receptor type 2 (5 Activities)

Discover Target: CCR2

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

CCR5 Tclin C-C chemokine receptor type 5 (4 Activities)

Discover Target: CCR5

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

Discover Target: CHRM4

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

CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)

Discover Target: CCR5

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

CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)

Discover Target: CCR2

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
INCHI	InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1
InChIKey	NUJWKQSEJDYCDB-GNRVTEMESA-N
Smiles	CCC[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@@H](C1=O)Nc1ncnc2c1cc(cc2)C(F)(F)F)N(C(C)C)C
Isomeric SMILES	CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NC3=NC=NC4=C3C=C(C=C4)C(F)(F)F)N(C)C(C)C
PubChem CID	68764898

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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