D445-1198 Screening compound: (4aR,7aS)-1-(4-ethoxyphenyl)-4-(3-pyridylmethyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D445-1198 Screening compound: (4aR,7aS)-1-(4-ethoxyphenyl)-4-(3-pyridylmethyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D445-1198 Screening compound: (4aR,7aS)-1-(4-ethoxyphenyl)-4-(3-pyridylmethyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-1198
(4aR,7aS)-1-(4-ethoxyphenyl)-4-(3-pyridylmethyl)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

D445-1198

Molecular Formula

C20H23N3O4S (C20 H23 N3 O4 S)

Compound Name

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

IUPAC name

(4aR7aS)-1-(4-ethoxyphenyl)-4-[(pyridin-3-yl)methyl]-octahydro-6lambda6-thieno[34-b]pyrazine-266-trione

SMILES

CCOc(cc1)ccc1N([C@@H](CS(C1)(=O)=O)[C@@H]1N(Cc1cnccc1)C1)C1=O

InChI

InChI=1S/C20H23N3O4S/c1-2-27-17-7-5-16(6-8-17)23-19-14-28(25,26)13-18(19)22(12-20(23)24)11-15-4-3-9-21-10-15/h3-10,18-19H,2,11-14H2,1H3/t18-,19+/m0/s1

InChI Key

HBRMFBNYVTYDSR-RBUKOAKNSA-N

MDL Number (MFCD)

MFCD10465117

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.49

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

0.211

Distribution Coefficient, logD

0.211

Water Solubility, LogSw

-1.47

Polar Surface Area

63.560

Acid Dissociation Constant (pKa)

19.04

Base Dissociation Constant (pKb)

3.47

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

D445-1198 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)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Targeted Diversity Library (40567 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
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with D445-1198 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-1198?
Check Price and Availability of D445-1198, 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 D445-1198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-1198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-1198
  • 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 D445-1198 available by request