D057-0118 Screening compound: ethyl 4-[8-(4-methoxyphenyl)-5,7-dioxo-2-thioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]benzoate

D057-0118 Screening compound: ethyl 4-[8-(4-methoxyphenyl)-5,7-dioxo-2-thioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]benzoate
D057-0118 Screening compound: ethyl 4-[8-(4-methoxyphenyl)-5,7-dioxo-2-thioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D057-0118
ethyl 4-[8-(4-methoxyphenyl)-5,7-dioxo-2-thioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]benzoate

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

D057-0118

Molecular Formula

C24H20N2O5S3 (C24 H20 N2 O5 S3)

Compound Name

ethyl 4-[8-(4-methoxyphenyl)-5,7-dioxo-2-thioxo-3,4a,5,7,7a,8-hexahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazol-6(2H)-yl]benzoate

IUPAC name

ethyl 4-[8-(4-methoxyphenyl)-1012-dioxo-5-sulfanylidene-26-dithia-411-diazatricyclo[7.3.0.0^{37}]dodec-3(7)-en-11-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C(C1SC(N2)=C3SC2=S)C3c(cc2)ccc2OC)=O)C1=O)=O

InChI

InChI=1S/C24H20N2O5S3/c1-3-31-23(29)13-4-8-14(9-5-13)26-21(27)17-16(12-6-10-15(30-2)11-7-12)18-20(25-24(32)34-18)33-19(17)22(26)28/h4-11,16-17,19H,3H2,1-2H3,(H,25,32)

InChI Key

PWMUKQAOIMUUIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06649497

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.63

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.203

Distribution Coefficient, logD

4.184

Water Solubility, LogSw

-4.28

Polar Surface Area

67.153

Acid Dissociation Constant (pKa)

8.74

Base Dissociation Constant (pKb)

0.49

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

25.00

D057-0118 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • 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 D057-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D057-0118?
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What is the minimum amount of D057-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D057-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D057-0118
  • 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 D057-0118 available by request