BYK204165 - 10mM in DMSO , CAS No.1104546-89-5

CAS: 1104546-89-5 Cat. No.: B420602 Molecular Weight: 252.27 EC Number: 686-914-6

GRADE & PURITY 10mM in DMSO

Synonyms

HMS3678B15 | BYK204165 | BYK-204165 | SCHEMBL22022391 | PARP Inhibitor XIV - CAS 1104546-89-5 | AKOS024457779 | HMS3414B15 | (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione | 1104546-89-5 | BDBM27496 | PARP Inhibitor XIV | (4Z)-4-[(1-methy

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

BYK204165, also known as PARP Inhibitor XIV, is a cell-permeable isoquinolinedione compound that potently and selectively inhibits poly (ADP-ribose) polymerase 1 (PARP1). PARP1 is a nuclear enzyme involved in the regulation of various cell processes such as differentiation, proliferation, and tumor transformation. It is also involved in the regulation of the molecular events involved in the recovery of cell from DNA damage. BYK204165's potency is similar or higher than most current standard PARP-1 inhibitors (just slightly lower than PJ34), and it is 100-fold selective for PARP-1 over PARP-2.

Specifications

Synonyms

HMS3678B15 | BYK204165 | BYK-204165 | SCHEMBL22022391 | PARP Inhibitor XIV - CAS 1104546-89-5 | AKOS024457779 | HMS3414B15 | (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1, 3-dione | 1104546-89-5 | BDBM27496 | PARP Inhibitor XIV | (4Z)-4-[(1-methy

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

BYK204165 is a potent and selective inhibitor of poly(ADP-ribose) polymerase 1 (PARP1). It is 100-fold selective for PARP-1 over PARP-2.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN1C=CC=C1C=C2C3=CC=CC=C3C(=O)NC2=O
• IUPAC Name: (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
• InChIKey: BTYSIDSTHDDAJW-LCYFTJDESA-N
• INCHI: 1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
• Isomeric SMILES: CN1C=CC=C1/C=C\2/C3=CC=CC=C3C(=O)NC2=O
• WGK Germany: 3
• Molecular Weight: 252.27
• Reaxy-Rn: 26529882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26529882&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass 1,3-isoquinolinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: 1,3-isoquinolinediones
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-isoquinolinediones
• Alternative Parents: Isoquinolones and derivatives Tetrahydroisoquinolines N-methylpyrroles Benzenoids N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-isoquinolinedione - Isoquinolone - Tetrahydroisoquinoline - N-methylpyrrole - Benzenoid - Substituted pyrrole - Carboxylic acid imide - Dicarboximide - Heteroaromatic compound - Pyrrole - Carboxylic acid imide, n-unsubstituted - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-isoquinolinediones. These are isoquinoline derivatives carrying one C=O group at positions 1, and 3 respectively.
• 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 (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

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

• Molecular Weight: 252.270 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 252.09 Da
• Monoisotopic Mass: 252.09 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 430.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1