D128-0133 Screening compound: 4-{[3-(3,4-dimethylphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-4-oxobutanoic acid

D128-0133 Screening compound: 4-{[3-(3,4-dimethylphenyl)-5,5-dioxohexahydro-2H-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yliden]amino}-4-oxobutanoic acid
D128-0133 Screening compound: 4-{[3-(3,4-dimethylphenyl)-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 D128-0133
4-{[3-(3,4-dimethylphenyl)-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

D128-0133

Molecular Formula

C17H20N2O5S2 (C17 H20 N2 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)c(C)cc1N(C(CS(C1)(=O)=O)C1S1)/C1=N/C(CCC(O)=O)=O

InChI

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

InChI Key

LSLMRKMLBAVUBU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05700286

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.49

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

1.329

Distribution Coefficient, logD

-1.620

Water Solubility, LogSw

-2.01

Polar Surface Area

82.072

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.10

D128-0133 in Drug Discovery

Included in Screening Libraries

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 D128-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D128-0133?
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What is the minimum amount of D128-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D128-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D128-0133
  • 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 D128-0133 available by request