D057-0165 Screening compound: 8-(3-hydroxy-4-methoxyphenyl)-6-(4-methylphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione

D057-0165 Screening compound: 8-(3-hydroxy-4-methoxyphenyl)-6-(4-methylphenyl)-2-thioxo-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione
D057-0165 Screening compound: 8-(3-hydroxy-4-methoxyphenyl)-6-(4-methylphenyl)-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 D057-0165
8-(3-hydroxy-4-methoxyphenyl)-6-(4-methylphenyl)-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

D057-0165

Molecular Formula

C22H18N2O4S3 (C22 H18 N2 O4 S3)

Compound Name

8-(3-hydroxy-4-methoxyphenyl)-6-(4-methylphenyl)-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

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

SMILES

Cc(cc1)ccc1N(C(C(C1SC(N2)=C3SC2=S)C3c(cc2)cc(O)c2OC)=O)C1=O

InChI

InChI=1S/C22H18N2O4S3/c1-10-3-6-12(7-4-10)24-20(26)16-15(11-5-8-14(28-2)13(25)9-11)17-19(23-22(29)31-17)30-18(16)21(24)27/h3-9,15-16,18,25H,1-2H3,(H,23,29)

InChI Key

QEEHGGRIFOAGIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07523657

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.59

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

3.457

Distribution Coefficient, logD

3.437

Water Solubility, LogSw

-3.62

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

22.70

D057-0165 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 D057-0165 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D057-0165?
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What is the minimum amount of D057-0165 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D057-0165
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D057-0165
  • 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 D057-0165 available by request