D512-0037 Screening compound: (4aR,7aS)-4-(3,4-dimethoxybenzyl)-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D512-0037 Screening compound: (4aR,7aS)-4-(3,4-dimethoxybenzyl)-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D512-0037 Screening compound: (4aR,7aS)-4-(3,4-dimethoxybenzyl)-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 D512-0037
(4aR,7aS)-4-(3,4-dimethoxybenzyl)-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

D512-0037

Molecular Formula

C22H26N2O5S (C22 H26 N2 O5 S)

Compound Name

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

IUPAC name

(4aR7aS)-4-[(34-dimethoxyphenyl)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)cc(OC)c2OC)C2)C2=O)c1

InChI

InChI=1S/C22H26N2O5S/c1-15-5-4-6-17(9-15)24-19-14-30(26,27)13-18(19)23(12-22(24)25)11-16-7-8-20(28-2)21(10-16)29-3/h4-10,18-19H,11-14H2,1-3H3/t18-,19+/m0/s1

InChI Key

HXFUZEKIVDWAMX-RBUKOAKNSA-N

MDL Number (MFCD)

MFCD12922195

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.242

Distribution Coefficient, logD

1.242

Water Solubility, LogSw

-2.35

Polar Surface Area

62.180

Acid Dissociation Constant (pKa)

19.04

Base Dissociation Constant (pKb)

0.50

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.90

D512-0037 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Anti-Aging Library (44940 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:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with D512-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D512-0037?
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What is the minimum amount of D512-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D512-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D512-0037
  • 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 D512-0037 available by request