D445-0869 Screening compound: (4aR,7aS)-4-isobutyl-1-(4-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D445-0869 Screening compound: (4aR,7aS)-4-isobutyl-1-(4-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D445-0869 Screening compound: (4aR,7aS)-4-isobutyl-1-(4-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0869
(4aR,7aS)-4-isobutyl-1-(4-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

D445-0869

Molecular Formula

C17H24N2O3S (C17 H24 N2 O3 S)

Compound Name

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

IUPAC name

(4aR7aS)-1-(4-methylphenyl)-4-(2-methylpropyl)-octahydro-6lambda6-thieno[34-b]pyrazine-266-trione

SMILES

CC(C)CN(CC1=O)[C@H](CS(C2)(=O)=O)[C@H]2N1c1ccc(C)cc1

InChI

InChI=1S/C17H24N2O3S/c1-12(2)8-18-9-17(20)19(14-6-4-13(3)5-7-14)16-11-23(21,22)10-15(16)18/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1

InChI Key

HWAFDXJSCHKPHA-JKSUJKDBSA-N

MDL Number (MFCD)

MFCD09057630

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.46

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

1.365

Distribution Coefficient, logD

1.365

Water Solubility, LogSw

-2.19

Polar Surface Area

47.191

Acid Dissociation Constant (pKa)

19.35

Base Dissociation Constant (pKb)

0.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.80

D445-0869 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

CNS MPO Library (28609 compounds)

KRAS-Targeted Library (16000 compounds)

Macl-GPIb alpha Interaction Library (22969 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
Therapeutical areas:
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Kinases
  • Nuclear receptors
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with D445-0869 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0869?
Check Price and Availability of D445-0869, 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 D445-0869 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0869
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0869
  • 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 D445-0869 available by request