D512-0203 Screening compound: (4aR,7aS)-4-(sec-butyl)-1-(3-chloro-4-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione

D512-0203 Screening compound: (4aR,7aS)-4-(sec-butyl)-1-(3-chloro-4-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione
D512-0203 Screening compound: (4aR,7aS)-4-(sec-butyl)-1-(3-chloro-4-methylphenyl)hexahydro-1H-6lambda~6~-thieno[3,4-b]pyrazine-2,6,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D512-0203
(4aR,7aS)-4-(sec-butyl)-1-(3-chloro-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

D512-0203

Molecular Formula

C17H23ClN2O3S (C17 H23 ClN2 O3 S)

Compound Name

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

IUPAC name

(4aR7aS)-4-(butan-2-yl)-1-(3-chloro-4-methylphenyl)-octahydro-6lambda6-thieno[34-b]pyrazine-266-trione

SMILES

CCC(C)N(CC1=O)[C@H](CS(C2)(=O)=O)[C@H]2N1c1cc(Cl)c(C)cc1

InChI

InChI=1S/C17H23ClN2O3S/c1-4-12(3)19-8-17(21)20(13-6-5-11(2)14(18)7-13)16-10-24(22,23)9-15(16)19/h5-7,12,15-16H,4,8-10H2,1-3H3/t12?,15-,16-/m0/s1

InChI Key

USHBZQVLTMWZMG-KZMQIFKDSA-N

MDL Number (MFCD)

MFCD12922270

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.9

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

2.468

Distribution Coefficient, logD

2.468

Water Solubility, LogSw

-3.12

Polar Surface Area

46.661

Acid Dissociation Constant (pKa)

19.65

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

58.82

D512-0203 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 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)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Mimetics
Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with D512-0203 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D512-0203?
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What is the minimum amount of D512-0203 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D512-0203
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D512-0203
  • 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 D512-0203 available by request