ME 0328 - Moligand™, ≥98% , Inhibitor of poly(ADP-ribose) polymerase 1;Inhibitor of poly (ADP-ribose) polymerase 3, CAS No.1445251-22-8, Inhibitor of poly(ADP-ribose) polymerase 1;Inhibitor of poly (ADP-ribose) polymerase 3

CAS: 1445251-22-8 Cat. No.: M276516 Molecular Weight: 321.37 EC Number: 808-923-8 PubChem CID: 135566764

GRADE & PURITY Moligand™, ≥98%

Synonyms

GTPL8468 | A14309 | AC-36476 | NCGC00379250-01 | HY-100225 | NCGC00379250-03 | 1445251-22-8 | s7438 | (S)-3-(4-Oxo-3,4-dihydroquinazolin-2-yl)-N-(1-phenylethyl)propanamide | 3-(4-oxo-1H-quinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide | C72731 | SCHEMBL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

GTPL8468 | A14309 | AC-36476 | NCGC00379250-01 | HY-100225 | NCGC00379250-03 | 1445251-22-8 | s7438 | (S)-3-(4-Oxo-3, 4-dihydroquinazolin-2-yl)-N-(1-phenylethyl)propanamide | 3-(4-oxo-1H-quinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide | C72731 | SCHEMBL

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ME0328 is a selective inhibitor of ADP-ribosyltransferase-3/poly(ADP-ribose) polymerase-3 (ARTD3/PARP3), a PARP family member involved in DNA repair. ME0328 is the most potent isomer of the four ARTD3 ADP-ribosyltransferase inhibitors. ME0328 selectively

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

Mechanism of action

Inhibitor of poly(ADP-ribose) polymerase 1;Inhibitor of poly (ADP-ribose) polymerase 3

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773398
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773398
• Canonical Smiles: CC(C1=CC=CC=C1)NC(=O)CCC2=NC3=CC=CC=C3C(=O)N2
• IUPAC Name: 3-(4-oxo-3H-quinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
• InChIKey: QIHBWVVVRYYYRO-ZDUSSCGKSA-N
• INCHI: 1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)/t13-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)CCC2=NC3=CC=CC=C3C(=O)N2
• PubChem CID: 135566764
• Molecular Weight: 321.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Fatty amides Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Monocyclic benzene moiety - Fatty amide - Pyrimidine - Benzenoid - Fatty acyl - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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)

PARP3 Tclin Poly [ADP-ribose] polymerase 3 (2 Activities)

Discover Target: PARP3

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

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

Discover Target: PARP1

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)

Discover Target: PARP2

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

PARP3 Tclin Poly [ADP-ribose] polymerase 3 (206 Activities)

Discover Target: PARP3

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

PARP8 Tbio Poly [ADP-ribose] polymerase 8 (85 Activities)

Discover Target: PARP8

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM
• Molecular Weight: 321.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 321.148 Da
• Monoisotopic Mass: 321.148 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 497.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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