S625-0582 Screening compound: 1-benzyl-5-{7-[(2,4-difluorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyrrolidin-3-ol

S625-0582 Screening compound: 1-benzyl-5-{7-[(2,4-difluorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyrrolidin-3-ol
S625-0582 Screening compound: 1-benzyl-5-{7-[(2,4-difluorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyrrolidin-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S625-0582
1-benzyl-5-{7-[(2,4-difluorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyrrolidin-3-ol

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

S625-0582

Molecular Formula

C23H25F2N5O (C23 H25 F2 N5 O)

Compound Name

1-benzyl-5-{7-[(2,4-difluorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}pyrrolidin-3-ol

IUPAC name

(3R5S)-1-benzyl-5-{7-[(24-difluorophenyl)methyl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}pyrrolidin-3-ol

SMILES

O[C@H](C1)CN(Cc2ccccc2)[C@@H]1c1nnc2n1CCN(Cc(ccc(F)c1)c1F)C2

InChI

InChI=1S/C23H25F2N5O/c24-18-7-6-17(20(25)10-18)13-28-8-9-30-22(15-28)26-27-23(30)21-11-19(31)14-29(21)12-16-4-2-1-3-5-16/h1-7,10,19,21,31H,8-9,11-15H2/t19-,21-/m0/s1

InChI Key

ZNOQPXCLFYOFJY-FPOVZHCZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.138

Distribution Coefficient, logD

2.131

Water Solubility, LogSw

-2.11

Polar Surface Area

48.019

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

5.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.13

S625-0582 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Natural-Product-Based Library (3730 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

TLR-8 ligands Library (674 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S625-0582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S625-0582?
Check Price and Availability of S625-0582, 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 S625-0582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S625-0582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S625-0582
  • 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 S625-0582 available by request