S254-0016 Screening compound: (3,4-diethoxyphenyl){(2S,4S)-2-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-fluorotetrahydro-1H-pyrrol-1-yl}methanone

S254-0016 Screening compound: (3,4-diethoxyphenyl){(2S,4S)-2-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-fluorotetrahydro-1H-pyrrol-1-yl}methanone
S254-0016 Screening compound: (3,4-diethoxyphenyl){(2S,4S)-2-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-fluorotetrahydro-1H-pyrrol-1-yl}methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S254-0016
(3,4-diethoxyphenyl){(2S,4S)-2-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-fluorotetrahydro-1H-pyrrol-1-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

S254-0016

Molecular Formula

C25H29FN2O4 (C25 H29 FN2 O4)

Compound Name

(3,4-diethoxyphenyl){(2S,4S)-2-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-fluorotetrahydro-1H-pyrrol-1-yl}methanone

IUPAC name

2-[(2S4S)-1-(34-diethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]-1234-tetrahydroisoquinoline

SMILES

CCOc(ccc(C(N(C[C@H](C1)F)[C@@H]1C(N(CC1)Cc2c1cccc2)=O)=O)c1)c1OCC

InChI

InChI=1S/C25H29FN2O4/c1-3-31-22-10-9-18(13-23(22)32-4-2)24(29)28-16-20(26)14-21(28)25(30)27-12-11-17-7-5-6-8-19(17)15-27/h5-10,13,20-21H,3-4,11-12,14-16H2,1-2H3/t20-,21+/m0/s1

InChI Key

GGZAXRSLXUMSRI-LEWJYISDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.991

Distribution Coefficient, logD

2.991

Water Solubility, LogSw

-3.27

Polar Surface Area

47.611

Acid Dissociation Constant (pKa)

18.76

Base Dissociation Constant (pKb)

-3.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

S254-0016 in Drug Discovery

Included in Screening Libraries

Ligand-Gated Ion Channels Library (3887 compounds)

Natural-Product-Based Library (3730 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 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:
  • Nervous system
  • Eye
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Ion Channels
Structure:
  • Pool
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S254-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S254-0016?
Check Price and Availability of S254-0016, 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 S254-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S254-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S254-0016
  • 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 S254-0016 available by request