S254-0076 Screening compound: 3,4-dihydro-2(1H)-isoquinolinyl{(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methanone

S254-0076 Screening compound: 3,4-dihydro-2(1H)-isoquinolinyl{(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methanone
S254-0076 Screening compound: 3,4-dihydro-2(1H)-isoquinolinyl{(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S254-0076
3,4-dihydro-2(1H)-isoquinolinyl{(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methanone

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

S254-0076

Molecular Formula

C19H22FN3O4S (C19 H22 FN3 O4 S)

Compound Name

3,4-dihydro-2(1H)-isoquinolinyl{(2S,4S)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methanone

IUPAC name

2-[(2S4S)-1-[(35-dimethyl-12-oxazol-4-yl)sulfonyl]-4-fluoropyrrolidine-2-carbonyl]-1234-tetrahydroisoquinoline

SMILES

Cc1noc(C)c1S(N(C[C@H](C1)F)[C@@H]1C(N(CC1)Cc2c1cccc2)=O)(=O)=O

InChI

InChI=1S/C19H22FN3O4S/c1-12-18(13(2)27-21-12)28(25,26)23-11-16(20)9-17(23)19(24)22-8-7-14-5-3-4-6-15(14)10-22/h3-6,16-17H,7-11H2,1-2H3/t16-,17+/m1/s1

InChI Key

UZVLZGLTAVQMMC-SJORKVTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.688

Distribution Coefficient, logD

1.688

Water Solubility, LogSw

-2.46

Polar Surface Area

71.068

Acid Dissociation Constant (pKa)

20.20

Base Dissociation Constant (pKb)

-4.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.37

S254-0076 in Drug Discovery

Included in Screening Libraries

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

Bromodomain Modulators Library (5801 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)

MEF2-HDAC (class II) Modulators Library (5147 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular

References: we are preparing a list of scientific research reports with S254-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S254-0076?
Check Price and Availability of S254-0076, 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 S254-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S254-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S254-0076
  • 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 S254-0076 available by request