D128-0282 Screening compound: 4-{[3-(3-chloro-4-fluorophenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-4-oxobutanoic acid

D128-0282 Screening compound: 4-{[3-(3-chloro-4-fluorophenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-4-oxobutanoic acid
D128-0282 Screening compound: 4-{[3-(3-chloro-4-fluorophenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D128-0282
4-{[3-(3-chloro-4-fluorophenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-4-oxobutanoic 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

D128-0282

Molecular Formula

C15H14ClFN2O5S2 (C15 H14 ClFN2 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

OC(CCC(/N=C1\SC(CS(C2)(=O)=O)C2N1c(cc1)cc(Cl)c1F)=O)=O

InChI

InChI=1S/C15H14ClFN2O5S2/c16-9-5-8(1-2-10(9)17)19-11-6-26(23,24)7-12(11)25-15(19)18-13(20)3-4-14(21)22/h1-2,5,11-12H,3-4,6-7H2,(H,21,22)

InChI Key

ISHJBMAYGMMJFR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06596612

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.87

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.792

Distribution Coefficient, logD

-2.158

Water Solubility, LogSw

-2.49

Polar Surface Area

82.072

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.63

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

D128-0282 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 D128-0282 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D128-0282?
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What is the minimum amount of D128-0282 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D128-0282
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D128-0282
  • 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 D128-0282 available by request