D512-0021 Screening compound: (4aR,7aS)-4-(4-fluorobenzyl)-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D512-0021 Screening compound: (4aR,7aS)-4-(4-fluorobenzyl)-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D512-0021 Screening compound: (4aR,7aS)-4-(4-fluorobenzyl)-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D512-0021
(4aR,7aS)-4-(4-fluorobenzyl)-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

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

D512-0021

Molecular Formula

C20H21FN2O3S (C20 H21 FN2 O3 S)

Compound Name

(4aR,7aS)-4-(4-fluorobenzyl)-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

IUPAC name

(4aR7aS)-4-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-octahydro-6lambda6-thieno[34-b]pyrazine-266-trione

SMILES

Cc1cccc(N([C@@H](CS(C2)(=O)=O)[C@@H]2N(Cc(cc2)ccc2F)C2)C2=O)c1

InChI

InChI=1S/C20H21FN2O3S/c1-14-3-2-4-17(9-14)23-19-13-27(25,26)12-18(19)22(11-20(23)24)10-15-5-7-16(21)8-6-15/h2-9,18-19H,10-13H2,1H3/t18-,19+/m0/s1

InChI Key

MGFAQTMKSTULHZ-RBUKOAKNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.698

Distribution Coefficient, logD

1.698

Water Solubility, LogSw

-2.44

Polar Surface Area

46.919

Acid Dissociation Constant (pKa)

19.04

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

D512-0021 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

CNS MPO Library (28609 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Epigenetics Focused Set (26518 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with D512-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D512-0021?
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What is the minimum amount of D512-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D512-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D512-0021
  • 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 D512-0021 available by request