D057-0097 Screening compound: 8-(3,4-dimethoxyphenyl)-2-thioxo-6-[3-(trifluoromethyl)phenyl]-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-5,7(2H,6H)-dione

Chemical Structure Depiction of ChemDiv screening compound D057-0097
8-(3,4-dimethoxyphenyl)-2-thioxo-6-[3-(trifluoromethyl)phenyl]-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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D057-0097

Molecular Formula

C₂₃H₁₇F₃N₂O₄S₃ (C23 H17 F3 N2 O4 S3)

Compound Name

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

IUPAC name

8-(34-dimethoxyphenyl)-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-26-dithia-411-diazatricyclo[7.3.0.0^{37}]dodec-3(7)-ene-1012-dione

SMILES

COc(ccc(C(C1C(N2c3cc(C(F)(F)F)ccc3)=O)C(SC(N3)=S)=C3SC1C2=O)c1)c1OC

InChI

InChI=1S/C23H17F3N2O4S3/c1-31-13-7-6-10(8-14(13)32-2)15-16-18(34-19-17(15)35-22(33)27-19)21(30)28(20(16)29)12-5-3-4-11(9-12)23(24,25)26/h3-9,15-16,18H,1-2H3,(H,27,33)

InChI Key

IWEYTZRMIRWRJW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07523725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.144

Distribution Coefficient, logD

4.124

Water Solubility, LogSw

-4.55

Polar Surface Area

54.116

Acid Dissociation Constant (pK_a)

8.74

Base Dissociation Constant (pK_b)

-0.53

Number of Chiral Centers

3.00

Percent sp³ carbon bonding

26.10

D057-0097 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

GPCR Targeted Library (31838 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
Musculoskeletal
Respiratory tract
Nervous system
Congenital
Skin
Metabolic
Endocrine

Targets:

Proteases
GPCR

Mechanism of action:

Receptor's ligands

References: we are preparing a list of scientific research reports with D057-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D057-0097?
Check Price and Availability of D057-0097, 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 D057-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for D057-0097
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for D057-0097

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 D057-0097 available by request