S625-0209 Screening compound: 3-{2-[3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

S625-0209 Screening compound: 3-{2-[3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one
S625-0209 Screening compound: 3-{2-[3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S625-0209
3-{2-[3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(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

S625-0209

Molecular Formula

C21H26N6O4 (C21 H26 N6 O4)

Compound Name

3-{2-[3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

IUPAC name

3-(2-{3-[(2S4R)-4-hydroxy-1-(propan-2-yl)pyrrolidin-2-yl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-7-yl}-2-oxoethyl)-23-dihydro-13-benzoxazol-2-one

SMILES

CC(C)N(C[C@@H](C1)O)[C@@H]1c1nnc(C2)n1CCN2C(CN(c(cccc1)c1O1)C1=O)=O

InChI

InChI=1S/C21H26N6O4/c1-13(2)26-10-14(28)9-16(26)20-23-22-18-11-24(7-8-25(18)20)19(29)12-27-15-5-3-4-6-17(15)31-21(27)30/h3-6,13-14,16,28H,7-12H2,1-2H3/t14-,16-/m0/s1

InChI Key

QKEYVSOTPZTHGZ-HOCLYGCPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.218

Distribution Coefficient, logD

0.081

Water Solubility, LogSw

-1.53

Polar Surface Area

83.666

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.38

S625-0209 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

TLR-8 ligands Library (674 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Female
  • Skin
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
  • Cyclic compounds
Targets:
  • Others

References: we are preparing a list of scientific research reports with S625-0209 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S625-0209?
Check Price and Availability of S625-0209, 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 S625-0209 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S625-0209
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S625-0209
  • 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 S625-0209 available by request