K843-0004 Screening compound: 3-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino}-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

K843-0004 Screening compound: 3-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino}-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
K843-0004 Screening compound: 3-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino}-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K843-0004
3-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino}-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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

K843-0004

Molecular Formula

C17H22N8OS2 (C17 H22 N8 OS2)

Compound Name

3-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino}-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

4-{[46-bis(ethylamino)-135-triazin-2-yl]amino}-5-sulfanyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CCNc1nc(NN2C(S)=Nc(sc3c4CCCC3)c4C2=O)nc(NCC)n1

InChI

InChI=1S/C17H22N8OS2/c1-3-18-14-21-15(19-4-2)23-16(22-14)24-25-13(26)11-9-7-5-6-8-10(9)28-12(11)20-17(25)27/h3-8H2,1-2H3,(H,20,27)(H3,18,19,21,22,23,24)

InChI Key

PFGGZXUFQWSQHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04422317

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.555

Distribution Coefficient, logD

-1.535

Water Solubility, LogSw

-3.95

Polar Surface Area

91.127

Acid Dissociation Constant (pKa)

2.31

Base Dissociation Constant (pKb)

4.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.10

K843-0004 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Carbonic Anhydrase II Library (4939 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics
Agro:
  • Agro

References: we are preparing a list of scientific research reports with K843-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K843-0004?
Check Price and Availability of K843-0004, 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 K843-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K843-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K843-0004
  • 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 K843-0004 available by request