S254-0072 Screening compound: 2-[1-(4-ethylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

S254-0072 Screening compound: 2-[1-(4-ethylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
S254-0072 Screening compound: 2-[1-(4-ethylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound S254-0072
2-[1-(4-ethylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

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

S254-0072

Molecular Formula

C22H25FN2O3S (C22 H25 FN2 O3 S)

Compound Name

2-[1-(4-ethylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-[(2S4S)-1-(4-ethylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]-1234-tetrahydroisoquinoline

SMILES

CCc(cc1)ccc1S(N(C[C@H](C1)F)[C@@H]1C(N(CC1)Cc2c1cccc2)=O)(=O)=O

InChI

InChI=1S/C22H25FN2O3S/c1-2-16-7-9-20(10-8-16)29(27,28)25-15-19(23)13-21(25)22(26)24-12-11-17-5-3-4-6-18(17)14-24/h3-10,19,21H,2,11-15H2,1H3/t19-,21+/m1/s1

InChI Key

XDWYBWVCKKOWKS-CTNGQTDRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.879

Distribution Coefficient, logD

3.879

Water Solubility, LogSw

-3.78

Polar Surface Area

49.030

Acid Dissociation Constant (pKa)

19.41

Base Dissociation Constant (pKb)

-4.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

S254-0072 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Natural-Product-Based Library (3730 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Structure:
  • Pool
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S254-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S254-0072?
Check Price and Availability of S254-0072, 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 S254-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S254-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S254-0072
  • 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 S254-0072 available by request