BPR1K871 (DBPR114) - Moligand™, ≥97% , CAS No.2443767-35-7

CAS: 2443767-35-7 Cat. No.: B412579 Molecular Weight: 526.1

GRADE & PURITY Moligand™, ≥97%

Synonyms

DBPR114 | 1-(3-Chlorophenyl)-3-(5-(2-((7-(3-(dimethylamino)propoxy)quinazolin-4-yl)amino)ethyl)thiazol-2-yl)urea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

BPR1K871 (DBPR114) is a potent and selective dual inhibitor of FLT3 and AURKA with IC50 of 19 nM and 22 nM, respectively. BPR1K871 (DBPR114) acts as a preclinical development candidate for anti-cancer therapy.

Specifications

Synonyms

DBPR114 | 1-(3-Chlorophenyl)-3-(5-(2-((7-(3-(dimethylamino)propoxy)quinazolin-4-yl)amino)ethyl)thiazol-2-yl)urea

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

BPR1K871 (DBPR114) is a potent and selective dual inhibitor of FLT3 and AURKA with IC50 of 19 nM and 22 nM, respectively. BPR1K871 (DBPR114) acts as a preclinical development candidate for anti-cancer therapy.

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)CCCOC1=CC2=C(C=C1)C(=NC=N2)NCCC3=CN=C(S3)NC(=O)NC4=CC(=CC=C4)Cl
• IUPAC Name: 1-(3-chlorophenyl)-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
• InChIKey: MMVLETOTGHDVPQ-UHFFFAOYSA-N
• INCHI: 1S/C25H28ClN7O2S/c1-33(2)11-4-12-35-19-7-8-21-22(14-19)29-16-30-23(21)27-10-9-20-15-28-25(36-20)32-24(34)31-18-6-3-5-17(26)13-18/h3,5-8,13-16H,4,9-12H2,1-2H3,(H,27,29,30)(H2,28,31,32,34)
• Isomeric SMILES: CN(C)CCCOC1=CC2=C(C=C1)C(=NC=N2)NCCC3=CN=C(S3)NC(=O)NC4=CC(=CC=C4)Cl
• Molecular Weight: 526.1
• Reaxy-Rn: 35782321
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35782321&ln=

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: N-phenylureas Secondary alkylarylamines Chlorobenzenes Alkyl aryl ethers 2,5-disubstituted thiazoles Pyrimidines and pyrimidine derivatives Imidolactams Heteroaromatic compounds Trialkylamines Organic carbonic acids and derivatives Vinyl chlorides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - N-phenylurea - Secondary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - Alkyl aryl ether - 2,5-disubstituted 1,3-thiazole - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Azacycle - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Vinyl halide - Vinyl chloride - Secondary amine - Ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - 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

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)

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

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

NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)

Discover Target: NTRK1

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)

Discover Target: CSF1R

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

KM12 (47707 Activities)

Explore this target

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

MV4-11 (7307 Activities)

Explore this target

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

NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)

Discover Target: NTRK2

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

NTRK3 Tclin NT-3 growth factor receptor (2338 Activities)

Discover Target: NTRK3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 125 mg/mL (237.62 mM)
• Molecular Weight: 526.100 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 525.171 Da
• Monoisotopic Mass: 525.171 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 678.000
• 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