S874-0041 Screening compound: 1-[3-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-methyl-1-propanone

S874-0041 Screening compound: 1-[3-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-methyl-1-propanone
S874-0041 Screening compound: 1-[3-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-methyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S874-0041
1-[3-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-methyl-1-propanone

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

S874-0041

Molecular Formula

C20H25ClFN5O (C20 H25 ClFN5 O)

Compound Name

1-[3-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-methyl-1-propanone

IUPAC name

1-(3-{1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl}-5H6H7H8H-[124]triazolo[43-a]pyrazin-7-yl)-2-methylpropan-1-one

SMILES

CC(C)C(N1Cc2nnc(C3CN(Cc(cc(cc4)Cl)c4F)CC3)n2CC1)=O

InChI

InChI=1S/C20H25ClFN5O/c1-13(2)20(28)26-7-8-27-18(12-26)23-24-19(27)14-5-6-25(10-14)11-15-9-16(21)3-4-17(15)22/h3-4,9,13-14H,5-8,10-12H2,1-2H3/t14-/m1/s1

InChI Key

GQNRJAWGNVABIP-CQSZACIVSA-N

MDL Number (MFCD)

MFCD31993678

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.594

Distribution Coefficient, logD

1.175

Water Solubility, LogSw

-3.17

Polar Surface Area

45.625

Acid Dissociation Constant (pKa)

21.33

Base Dissociation Constant (pKb)

8.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

S874-0041 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S874-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S874-0041?
Check Price and Availability of S874-0041, 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 S874-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S874-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S874-0041
  • 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 S874-0041 available by request