5402-0644 Screening compound: 2-[(4,6-dihydroxy-1,3,5-triazin-2-yl)amino]-4H-1,3-benzothiazin-4-one

5402-0644 Screening compound: 2-[(4,6-dihydroxy-1,3,5-triazin-2-yl)amino]-4H-1,3-benzothiazin-4-one
5402-0644 Screening compound: 2-[(4,6-dihydroxy-1,3,5-triazin-2-yl)amino]-4H-1,3-benzothiazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5402-0644
2-[(4,6-dihydroxy-1,3,5-triazin-2-yl)amino]-4H-1,3-benzothiazin-4-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

5402-0644

Molecular Formula

C11H7N5O3S (C11 H7 N5 O3 S)

Compound Name

2-[(4,6-dihydroxy-1,3,5-triazin-2-yl)amino]-4H-1,3-benzothiazin-4-one

IUPAC name

2-[(46-dihydroxy-135-triazin-2-yl)amino]-4H-13-benzothiazin-4-one

SMILES

Oc1nc(NC(Sc2c3cccc2)=NC3=O)nc(O)n1

InChI

InChI=1S/C11H7N5O3S/c17-7-5-3-1-2-4-6(5)20-11(12-7)15-8-13-9(18)16-10(19)14-8/h1-4H,(H3,12,13,14,15,16,17,18,19)

InChI Key

JMXZIUONZXZRGL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03287970

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.27

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.779

Distribution Coefficient, logD

-2.234

Water Solubility, LogSw

-2.26

Polar Surface Area

96.060

Acid Dissociation Constant (pKa)

4.39

Base Dissociation Constant (pKb)

1.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

5402-0644 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5402-0644 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5402-0644?
Check Price and Availability of 5402-0644, 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 5402-0644 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5402-0644
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5402-0644
  • 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 5402-0644 available by request