INO-1001 - Moligand™,≥98% , CAS No.501364-82-5

CAS: 501364-82-5 Cat. No.: I651235 Molecular Weight: 439.53

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-(3-Morpholinopropyl)-5-oxo-6,11-dihydro-5H-indeno[1,2-c]isoquinoline-9-sulfonamide | HY-15045 | INO-1001 free base | BDBM27525 | 5H-Indeno(1,2-C)isoquinoline-9-sulfonamide, 6,11-dihydro-N-(3-(4-morpholinyl)propyl)-5-oxo- | UNII-343SLZ0F89 | 5H-Indeno[1,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

INO-1001 is a potent and selective poly (ADP-ribose) polymerase (PARP) inhibitor. INO-1001 is a potent enhancer of radiation sensitivity and enhances radiation-induced cell killing by interfering with DNA repair mechanisms, resulting in necrotic cell death INO-1001 has anti-tumor effects .

In Vitro

INO-1001 has an IC 50 of 0.05 μM in Chinese hamster ovary AA8 (CHO) cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:PARP

Specifications

Synonyms

N-(3-Morpholinopropyl)-5-oxo-6, 11-dihydro-5H-indeno[1, 2-c]isoquinoline-9-sulfonamide | HY-15045 | INO-1001 free base | BDBM27525 | 5H-Indeno(1, 2-C)isoquinoline-9-sulfonamide, 6, 11-dihydro-N-(3-(4-morpholinyl)propyl)-5-oxo- | UNII-343SLZ0F89 | 5H-Indeno[1,

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

INO-1001 is a potent and selective poly (ADP-ribose) polymerase (PARP) inhibitor. INO-1001 is a potent enhancer of radiation sensitivity and enhances radiation-induced cell killing by interfering with DNA repair mechanisms, resulting in necrotic cell deat

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

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCNS(=O)(=O)C2=CC3=C(C=C2)C4=C(C3)C5=CC=CC=C5C(=O)N4
• IUPAC Name: N-(3-morpholin-4-ylpropyl)-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
• InChIKey: LTZVLHHIAUKGBP-UHFFFAOYSA-N
• INCHI: 1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)
• Isomeric SMILES: C1COCCN1CCCNS(=O)(=O)C2=CC3=C(C=C2)C4=C(C3)C5=CC=CC=C5C(=O)N4
• Molecular Weight: 439.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridinones Organosulfonamides Morpholines Benzenoids Heteroaromatic compounds Aminosulfonyl compounds Trialkylamines Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyridinone - Morpholine - Oxazinane - Pyridine - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Lactam - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (4 Activities)

Discover Target: PARP1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 31.25 mg/mL (71.10 mM; Need ultrasonic)
• Molecular Weight: 439.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 439.157 Da
• Monoisotopic Mass: 439.157 Da
• Topological Polar Surface Area: 96.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 815.000
• 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