E514-0696 Screening compound: N~1~-benzyl-N~1~-ethyl-2-[(5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide

E514-0696 Screening compound: N~1~-benzyl-N~1~-ethyl-2-[(5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide
E514-0696 Screening compound: N~1~-benzyl-N~1~-ethyl-2-[(5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E514-0696
N~1~-benzyl-N~1~-ethyl-2-[(5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide

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

E514-0696

Molecular Formula

C21H22N4O2S (C21 H22 N4 O2 S)

Compound Name

N~1~-benzyl-N~1~-ethyl-2-[(5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]acetamide

IUPAC name

N-benzyl-N-ethyl-2-({12-ethyl-5-oxa-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaen-9-yl}sulfanyl)acetamide

SMILES

CCc(n1c2cc3c1cco3)nnc2SCC(N(CC)Cc1ccccc1)=O

InChI

InChI=1S/C21H22N4O2S/c1-3-19-22-23-21(17-12-18-16(25(17)19)10-11-27-18)28-14-20(26)24(4-2)13-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3

InChI Key

IACUACQDOZEIIE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893867

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.350

Distribution Coefficient, logD

3.348

Water Solubility, LogSw

-3.56

Polar Surface Area

45.447

Acid Dissociation Constant (pKa)

20.62

Base Dissociation Constant (pKb)

5.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

E514-0696 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with E514-0696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E514-0696?
Check Price and Availability of E514-0696, 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 E514-0696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E514-0696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E514-0696
  • 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 E514-0696 available by request