E513-0826 Screening compound: N~1~-methyl-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenylacetamide

E513-0826 Screening compound: N~1~-methyl-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenylacetamide
E513-0826 Screening compound: N~1~-methyl-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-0826
N~1~-methyl-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenylacetamide

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

E513-0826

Molecular Formula

C18H16N4OS2 (C18 H16 N4 OS2)

Compound Name

N~1~-methyl-2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenylacetamide

IUPAC name

N-methyl-2-({12-methyl-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaen-9-yl}sulfanyl)-N-phenylacetamide

SMILES

Cc(n1c2cc3c1ccs3)nnc2SCC(N(C)c1ccccc1)=O

InChI

InChI=1S/C18H16N4OS2/c1-12-19-20-18(15-10-16-14(22(12)15)8-9-24-16)25-11-17(23)21(2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

InChI Key

TWVIYUCQBXMVST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893439

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.552

Distribution Coefficient, logD

2.550

Water Solubility, LogSw

-2.74

Polar Surface Area

37.228

Acid Dissociation Constant (pKa)

19.05

Base Dissociation Constant (pKb)

5.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

E513-0826 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with E513-0826 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-0826?
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What is the minimum amount of E513-0826 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-0826
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-0826
  • 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 E513-0826 available by request