P814-6597 Screening compound: N-[2-(8-oxo-8,9-dihydro-7H-purin-9-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

P814-6597 Screening compound: N-[2-(8-oxo-8,9-dihydro-7H-purin-9-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
P814-6597 Screening compound: N-[2-(8-oxo-8,9-dihydro-7H-purin-9-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P814-6597
N-[2-(8-oxo-8,9-dihydro-7H-purin-9-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

P814-6597

Molecular Formula

C15H13N5O4 (C15 H13 N5 O4)

Compound Name

N-[2-(8-oxo-8,9-dihydro-7H-purin-9-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

N-[2-(8-oxo-89-dihydro-7H-purin-9-yl)ethyl]-2H-13-benzodioxole-5-carboxamide

SMILES

O=C(c(cc1)cc2c1OCO2)NCCN(c(ncnc1)c1N1)C1=O

InChI

InChI=1S/C15H13N5O4/c21-14(9-1-2-11-12(5-9)24-8-23-11)17-3-4-20-13-10(19-15(20)22)6-16-7-18-13/h1-2,5-7H,3-4,8H2,(H,17,21)(H,19,22)

InChI Key

CKZLWIDAAKUDNT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29030266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.3

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.858

Distribution Coefficient, logD

0.858

Water Solubility, LogSw

-1.75

Polar Surface Area

90.245

Acid Dissociation Constant (pKa)

10.89

Base Dissociation Constant (pKb)

0.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

P814-6597 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with P814-6597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P814-6597?
Check Price and Availability of P814-6597, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of P814-6597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P814-6597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P814-6597
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of P814-6597 available by request