E679-0823 Screening compound: ethyl 4-({6H,7H,8H,9H,10H-azepino[2,1-h]purin-4-yl}amino)benzoate

E679-0823 Screening compound: ethyl 4-({6H,7H,8H,9H,10H-azepino[2,1-h]purin-4-yl}amino)benzoate
E679-0823 Screening compound: ethyl 4-({6H,7H,8H,9H,10H-azepino[2,1-h]purin-4-yl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E679-0823
ethyl 4-({6H,7H,8H,9H,10H-azepino[2,1-h]purin-4-yl}amino)benzoate

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

E679-0823

Molecular Formula

C19H21N5O2 (C19 H21 N5 O2)

Compound Name

ethyl 4-({6H,7H,8H,9H,10H-azepino[2,1-h]purin-4-yl}amino)benzoate

IUPAC name

ethyl 4-({6H7H8H9H10H-azepino[21-h]purin-4-yl}amino)benzoate

SMILES

CCOC(c(cc1)ccc1Nc1ncnc2c1nc1n2CCCCC1)=O

InChI

InChI=1S/C19H21N5O2/c1-2-26-19(25)13-7-9-14(10-8-13)22-17-16-18(21-12-20-17)24-11-5-3-4-6-15(24)23-16/h7-10,12H,2-6,11H2,1H3,(H,20,21,22)

InChI Key

UOBREFYYKXAFRB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14909597

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.737

Distribution Coefficient, logD

3.737

Water Solubility, LogSw

-3.89

Polar Surface Area

63.516

Acid Dissociation Constant (pKa)

15.57

Base Dissociation Constant (pKb)

4.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

E679-0823 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Nucleoside Mimetics Library (2197 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with E679-0823 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E679-0823?
Check Price and Availability of E679-0823, 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 E679-0823 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E679-0823
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E679-0823
  • 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 E679-0823 available by request