D487-0366 Screening compound: methyl 3-{2-[(3-hydroxy-1,2,4-triazin-5-yl)sulfanyl]acetamido}benzoate

D487-0366 Screening compound: methyl 3-{2-[(3-hydroxy-1,2,4-triazin-5-yl)sulfanyl]acetamido}benzoate
D487-0366 Screening compound: methyl 3-{2-[(3-hydroxy-1,2,4-triazin-5-yl)sulfanyl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D487-0366
methyl 3-{2-[(3-hydroxy-1,2,4-triazin-5-yl)sulfanyl]acetamido}benzoate

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

D487-0366

Molecular Formula

C13H12N4O4S (C13 H12 N4 O4 S)

Compound Name

methyl 3-{2-[(3-hydroxy-1,2,4-triazin-5-yl)sulfanyl]acetamido}benzoate

IUPAC name

methyl 3-{2-[(3-hydroxy-124-triazin-5-yl)sulfanyl]acetamido}benzoate

SMILES

COC(c1cccc(NC(CSc2nc(O)nnc2)=O)c1)=O

InChI

InChI=1S/C13H12N4O4S/c1-21-12(19)8-3-2-4-9(5-8)15-10(18)7-22-11-6-14-17-13(20)16-11/h2-6H,7H2,1H3,(H,15,18)(H,16,17,20)

InChI Key

BPCPHHPAPAWUJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10090171

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.33

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.090

Distribution Coefficient, logD

1.071

Water Solubility, LogSw

-2.11

Polar Surface Area

93.180

Acid Dissociation Constant (pKa)

8.75

Base Dissociation Constant (pKb)

-0.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

D487-0366 in Drug Discovery

Included in Screening Libraries

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D487-0366 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D487-0366?
Check Price and Availability of D487-0366, 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 D487-0366 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D487-0366
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D487-0366
  • 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 D487-0366 available by request