E513-0027 Screening compound: N~1~-allyl-N~1~-phenyl-2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)acetamide

E513-0027 Screening compound: N~1~-allyl-N~1~-phenyl-2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)acetamide
E513-0027 Screening compound: N~1~-allyl-N~1~-phenyl-2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-0027
N~1~-allyl-N~1~-phenyl-2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)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

E513-0027

Molecular Formula

C19H16N4OS2 (C19 H16 N4 OS2)

Compound Name

N~1~-allyl-N~1~-phenyl-2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)acetamide

IUPAC name

N-phenyl-N-(prop-2-en-1-yl)-2-{5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaen-9-ylsulfanyl}acetamide

SMILES

C=CCN(C(CSc1nncn2c1cc1c2ccs1)=O)c1ccccc1

InChI

InChI=1S/C19H16N4OS2/c1-2-9-22(14-6-4-3-5-7-14)18(24)12-26-19-16-11-17-15(8-10-25-17)23(16)13-20-21-19/h2-8,10-11,13H,1,9,12H2

InChI Key

CMZWSVJYBVQMIS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893371

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.483

Distribution Coefficient, logD

3.483

Water Solubility, LogSw

-3.72

Polar Surface Area

37.288

Acid Dissociation Constant (pKa)

19.05

Base Dissociation Constant (pKb)

4.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

E513-0027 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E513-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-0027?
Check Price and Availability of E513-0027, 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 E513-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-0027
  • 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 E513-0027 available by request