D512-0092 Screening compound: (4aR,7aS)-1-(3,4-dimethylphenyl)-4-[2-(4-methoxyphenoxy)ethyl]hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D512-0092 Screening compound: (4aR,7aS)-1-(3,4-dimethylphenyl)-4-[2-(4-methoxyphenoxy)ethyl]hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D512-0092 Screening compound: (4aR,7aS)-1-(3,4-dimethylphenyl)-4-[2-(4-methoxyphenoxy)ethyl]hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D512-0092
(4aR,7aS)-1-(3,4-dimethylphenyl)-4-[2-(4-methoxyphenoxy)ethyl]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

D512-0092

Molecular Formula

C23H28N2O5S (C23 H28 N2 O5 S)

Compound Name

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

IUPAC name

(4aR7aS)-1-(34-dimethylphenyl)-4-[2-(4-methoxyphenoxy)ethyl]-octahydro-6lambda6-thieno[34-b]pyrazine-266-trione

SMILES

Cc(cc1)c(C)cc1N([C@@H](CS(C1)(=O)=O)[C@@H]1N(CCOc(cc1)ccc1OC)C1)C1=O

InChI

InChI=1S/C23H28N2O5S/c1-16-4-5-18(12-17(16)2)25-22-15-31(27,28)14-21(22)24(13-23(25)26)10-11-30-20-8-6-19(29-3)7-9-20/h4-9,12,21-22H,10-11,13-15H2,1-3H3/t21-,22+/m0/s1

InChI Key

KTXHKUGLLXNQPU-FCHUYYIVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.619

Distribution Coefficient, logD

2.619

Water Solubility, LogSw

-2.91

Polar Surface Area

61.859

Acid Dissociation Constant (pKa)

19.35

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.50

D512-0092 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 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:
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with D512-0092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D512-0092?
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What is the minimum amount of D512-0092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D512-0092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D512-0092
  • 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 D512-0092 available by request