D128-0180 Screening compound: 5-{[3-(2-ethoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid

D128-0180 Screening compound: 5-{[3-(2-ethoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid
D128-0180 Screening compound: 5-{[3-(2-ethoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D128-0180
5-{[3-(2-ethoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid

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

D128-0180

Molecular Formula

C18H22N2O6S2 (C18 H22 N2 O6 S2)

Compound Name

5-{[3-(2-ethoxyphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-5-oxopentanoic acid

IUPAC name

4-{[(2Z)-3-(2-ethoxyphenyl)-55-dioxo-hexahydro-5lambda6-thieno[34-d][13]thiazol-2-ylidene]carbamoyl}butanoic acid

SMILES

CCOc(cccc1)c1N(C(CS(C1)(=O)=O)C1S1)/C1=N/C(CCCC(O)=O)=O

InChI

InChI=1S/C18H22N2O6S2/c1-2-26-14-7-4-3-6-12(14)20-13-10-28(24,25)11-15(13)27-18(20)19-16(21)8-5-9-17(22)23/h3-4,6-7,13,15H,2,5,8-11H2,1H3,(H,22,23)

InChI Key

RCLWSVRTJVJDSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06644768

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.51

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.703

Distribution Coefficient, logD

-1.894

Water Solubility, LogSw

-1.91

Polar Surface Area

88.981

Acid Dissociation Constant (pKa)

4.80

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

D128-0180 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 D128-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D128-0180?
Check Price and Availability of D128-0180, 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 D128-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D128-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D128-0180
  • 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 D128-0180 available by request