D057-0101 Screening compound: 6-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione

D057-0101 Screening compound: 6-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione
D057-0101 Screening compound: 6-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 D057-0101
6-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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

D057-0101

Molecular Formula

C21H15BrN2O4S3 (C21 H15 BrN2 O4 S3)

Compound Name

6-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5-sulfanylidene-26-dithia-411-diazatricyclo[7.3.0.0^{37}]dodec-3(7)-ene-1012-dione

SMILES

COc(cc(C(C1C(N2c(cc3)ccc3Br)=O)C(SC(N3)=S)=C3SC1C2=O)cc1)c1O

InChI

InChI=1S/C21H15BrN2O4S3/c1-28-13-8-9(2-7-12(13)25)14-15-17(30-18-16(14)31-21(29)23-18)20(27)24(19(15)26)11-5-3-10(22)4-6-11/h2-8,14-15,17,25H,1H3,(H,23,29)

InChI Key

AFIUQMHIBIXQDP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06649496

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.704

Distribution Coefficient, logD

3.685

Water Solubility, LogSw

-3.82

Polar Surface Area

63.034

Acid Dissociation Constant (pKa)

8.74

Base Dissociation Constant (pKb)

0.49

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

19.00

D057-0101 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D057-0101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D057-0101?
Check Price and Availability of D057-0101, 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 D057-0101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D057-0101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D057-0101
  • 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 D057-0101 available by request