D128-0014 Screening compound: N~1~-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-2-methylpropanamide

D128-0014 Screening compound: N~1~-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-2-methylpropanamide
D128-0014 Screening compound: N~1~-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-2-methylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D128-0014
N~1~-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-2-methylpropanamide

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

D128-0014

Molecular Formula

C17H20N2O5S2 (C17 H20 N2 O5 S2)

Compound Name

N~1~-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]-2-methylpropanamide

IUPAC name

N-[(2Z)-3-(23-dihydro-14-benzodioxin-6-yl)-55-dioxo-hexahydro-5lambda6-thieno[34-d][13]thiazol-2-ylidene]-2-methylpropanamide

SMILES

CC(C)C(/N=C1\SC(CS(C2)(=O)=O)C2N1c(cc1)cc2c1OCCO2)=O

InChI

InChI=1S/C17H20N2O5S2/c1-10(2)16(20)18-17-19(12-8-26(21,22)9-15(12)25-17)11-3-4-13-14(7-11)24-6-5-23-13/h3-4,7,10,12,15H,5-6,8-9H2,1-2H3

InChI Key

OMHSJSIEDLEZAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06602251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.771

Distribution Coefficient, logD

0.771

Water Solubility, LogSw

-2.19

Polar Surface Area

69.724

Acid Dissociation Constant (pKa)

14.35

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.90

D128-0014 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D128-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D128-0014?
Check Price and Availability of D128-0014, 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 D128-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D128-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D128-0014
  • 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 D128-0014 available by request