S998-0895 Screening compound: N-(2-methoxyethyl)-7-[2-(4-methoxyphenyl)acetyl]-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

S998-0895 Screening compound: N-(2-methoxyethyl)-7-[2-(4-methoxyphenyl)acetyl]-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
S998-0895 Screening compound: N-(2-methoxyethyl)-7-[2-(4-methoxyphenyl)acetyl]-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S998-0895
N-(2-methoxyethyl)-7-[2-(4-methoxyphenyl)acetyl]-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

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

S998-0895

Molecular Formula

C18H23N5O5 (C18 H23 N5 O5)

Compound Name

N-(2-methoxyethyl)-7-[2-(4-methoxyphenyl)acetyl]-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

IUPAC name

N-(2-methoxyethyl)-7-[2-(4-methoxyphenyl)acetyl]-3-oxo-2H3H5H6H7H8H-[124]triazolo[43-a]pyrazine-6-carboxamide

SMILES

COCCNC(C(CN(C(C1)=NN2)C2=O)N1C(Cc(cc1)ccc1OC)=O)=O

InChI

InChI=1S/C18H23N5O5/c1-27-8-7-19-17(25)14-10-23-15(20-21-18(23)26)11-22(14)16(24)9-12-3-5-13(28-2)6-4-12/h3-6,14H,7-11H2,1-2H3,(H,19,25)(H,21,26)/t14-/m1/s1

InChI Key

ZRGBDPNNVCZHQK-CQSZACIVSA-N

MDL Number (MFCD)

MFCD32234359

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.201

Distribution Coefficient, logD

0.145

Water Solubility, LogSw

-1.71

Polar Surface Area

97.688

Acid Dissociation Constant (pKa)

8.26

Base Dissociation Constant (pKb)

1.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.44

S998-0895 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S998-0895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S998-0895?
Check Price and Availability of S998-0895, 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 S998-0895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S998-0895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S998-0895
  • 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 S998-0895 available by request