D512-0042 Screening compound: (4aR,7aS)-4-cycloheptyl-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D512-0042 Screening compound: (4aR,7aS)-4-cycloheptyl-1-(3-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D512-0042 Screening compound: (4aR,7aS)-4-cycloheptyl-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 D512-0042
(4aR,7aS)-4-cycloheptyl-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

D512-0042

Molecular Formula

C20H28N2O3S (C20 H28 N2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(N([C@@H](CS(C2)(=O)=O)[C@@H]2N(C2)C3CCCCCC3)C2=O)c1

InChI

InChI=1S/C20H28N2O3S/c1-15-7-6-10-17(11-15)22-19-14-26(24,25)13-18(19)21(12-20(22)23)16-8-4-2-3-5-9-16/h6-7,10-11,16,18-19H,2-5,8-9,12-14H2,1H3/t18-,19+/m0/s1

InChI Key

QFNWLIBIQGZLCD-RBUKOAKNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.733

Distribution Coefficient, logD

2.733

Water Solubility, LogSw

-3.09

Polar Surface Area

46.637

Acid Dissociation Constant (pKa)

19.65

Base Dissociation Constant (pKb)

0.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.00

D512-0042 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

GPCR Targeted Library (31838 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D512-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D512-0042?
Check Price and Availability of D512-0042, 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 D512-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D512-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D512-0042
  • 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 D512-0042 available by request