D-I03 - ≥98% , CAS No.688342-78-1

CAS: 688342-78-1 Cat. No.: D412152 Molecular Weight: 428.64

GRADE & PURITY ≥98%

Synonyms

1-(2-(Diethylamino)ethyl)-3-(2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl)thiourea | N-[2-(Diethylamino)ethyl]-N′-[2-(4-ethyl-1-piperazinyl)-4-methyl-6-quinolinyl]-thiourea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

D-I03 D-I03 is a selective inhibitor of RAD52 with Kd of 25.8 µM. D-I03 inhibits ssDNA annealing by RAD52 and D-loop formation with IC50 of 5 µM and 8 µM, respectively.

Targets

RAD52 (Cell-free assay) 25.8 μM(Ki)

Specifications

Synonyms

1-(2-(Diethylamino)ethyl)-3-(2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl)thiourea | N-[2-(Diethylamino)ethyl]-N′-[2-(4-ethyl-1-piperazinyl)-4-methyl-6-quinolinyl]-thiourea

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

D-I03 is a selective inhibitor of RAD52 with Kd of 25.8 µM. D-I03 inhibits ssDNA annealing by RAD52 and D-loop formation with IC50 of 5 µM and 8 µM, respectively.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN1CCN(CC1)C2=NC3=C(C=C(C=C3)NC(=S)NCCN(CC)CC)C(=C2)C
• IUPAC Name: 1-[2-(diethylamino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
• InChIKey: UXDGHRWOHOPKIL-UHFFFAOYSA-N
• INCHI: 1S/C23H36N6S/c1-5-27(6-2)11-10-24-23(30)25-19-8-9-21-20(17-19)18(4)16-22(26-21)29-14-12-28(7-3)13-15-29/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,24,25,30)
• Isomeric SMILES: CCN1CCN(CC1)C2=NC3=C(C=C(C=C3)NC(=S)NCCN(CC)CC)C(=C2)C
• Molecular Weight: 428.64
• Reaxy-Rn: 38110693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38110693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Aminoquinolines and derivatives Dialkylarylamines N-alkylpiperazines Methylpyridines Aminopyridines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Thioureas Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Aminoquinoline - Quinoline - Dialkylarylamine - Aminopyridine - Methylpyridine - N-alkylpiperazine - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Thiourea - Tertiary amine - Azacycle - Organosulfur compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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)

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

SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

Discover Target: SMPD1

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)

Discover Target: RAD54L

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

CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 86 mg/mL (200.63 mM); Ethanol: 10 mg/mL (23.32 mM); Water: Insoluble
• Molecular Weight: 428.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 428.272 Da
• Monoisotopic Mass: 428.272 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 520.000
• 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