D057-0122 Screening compound: 6-(4-bromophenyl)-8-(4-hydroxyphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione

D057-0122 Screening compound: 6-(4-bromophenyl)-8-(4-hydroxyphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione
D057-0122 Screening compound: 6-(4-bromophenyl)-8-(4-hydroxyphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D057-0122
6-(4-bromophenyl)-8-(4-hydroxyphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione

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

D057-0122

Molecular Formula

C20H13BrN2O3S3 (C20 H13 BrN2 O3 S3)

Compound Name

6-(4-bromophenyl)-8-(4-hydroxyphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione

IUPAC name

11-(4-bromophenyl)-8-(4-hydroxyphenyl)-5-sulfanylidene-26-dithia-411-diazatricyclo[7.3.0.0^{37}]dodec-3(7)-ene-1012-dione

SMILES

Oc1ccc(C(C2C(N3c(cc4)ccc4Br)=O)C(SC(N4)=S)=C4SC2C3=O)cc1

InChI

InChI=1S/C20H13BrN2O3S3/c21-10-3-5-11(6-4-10)23-18(25)14-13(9-1-7-12(24)8-2-9)15-17(22-20(27)29-15)28-16(14)19(23)26/h1-8,13-14,16,24H,(H,22,27)

InChI Key

ISBGAYBQALZUNR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06649494

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.834

Distribution Coefficient, logD

3.814

Water Solubility, LogSw

-4.28

Polar Surface Area

56.472

Acid Dissociation Constant (pKa)

8.74

Base Dissociation Constant (pKb)

0.49

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

15.00

D057-0122 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Infections
  • Immune system
  • animal
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D057-0122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D057-0122?
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What is the minimum amount of D057-0122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D057-0122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D057-0122
  • 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 D057-0122 available by request