S970-0725 Screening compound: 1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-cyclohexylethan-1-one

S970-0725 Screening compound: 1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-cyclohexylethan-1-one
S970-0725 Screening compound: 1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-cyclohexylethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0725
1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-cyclohexylethan-1-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

S970-0725

Molecular Formula

C21H26F2N4O (C21 H26 F2 N4 O)

Compound Name

1-[2-(4-benzyl-4H-1,2,4-triazol-3-yl)-4,4-difluoropyrrolidin-1-yl]-2-cyclohexylethan-1-one

IUPAC name

1-[(2S)-2-(4-benzyl-4H-124-triazol-3-yl)-44-difluoropyrrolidin-1-yl]-2-cyclohexylethan-1-one

SMILES

O=C(CC1CCCCC1)N(CC(C1)(F)F)[C@@H]1c1nncn1Cc1ccccc1

InChI

InChI=1S/C21H26F2N4O/c22-21(23)12-18(27(14-21)19(28)11-16-7-3-1-4-8-16)20-25-24-15-26(20)13-17-9-5-2-6-10-17/h2,5-6,9-10,15-16,18H,1,3-4,7-8,11-14H2/t18-/m1/s1

InChI Key

IZAIWVVMEOVQOV-GOSISDBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.781

Distribution Coefficient, logD

3.781

Water Solubility, LogSw

-4.04

Polar Surface Area

40.630

Acid Dissociation Constant (pKa)

19.60

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S970-0725 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CNS MPO Library (28609 compounds)

CORONAVIRUS Library (20774 compounds)

Natural-Product-Based Library (3730 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Structure:
  • Pool
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with S970-0725 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0725?
Check Price and Availability of S970-0725, 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 S970-0725 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0725
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0725
  • 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 S970-0725 available by request