4085-0010 Screening compound: 1-(4-bromophenyl)-2-[(3-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]-1-ethanone

4085-0010 Screening compound: 1-(4-bromophenyl)-2-[(3-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]-1-ethanone
4085-0010 Screening compound: 1-(4-bromophenyl)-2-[(3-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4085-0010
1-(4-bromophenyl)-2-[(3-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]-1-ethanone

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

4085-0010

Molecular Formula

C18H12Br2N2O2S3 (C18 H12 Br2 N2 O2 S3)

Compound Name

1-(4-bromophenyl)-2-[(3-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]-1-ethanone

IUPAC name

1-(4-bromophenyl)-2-[(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-124-thiadiazol-3-yl)sulfanyl]ethan-1-one

SMILES

O=C(CSc1nsc(SCC(c(cc2)ccc2Br)=O)n1)c(cc1)ccc1Br

InChI

InChI=1S/C18H12Br2N2O2S3/c19-13-5-1-11(2-6-13)15(23)9-25-17-21-18(27-22-17)26-10-16(24)12-3-7-14(20)8-4-12/h1-8H,9-10H2

InChI Key

IZMKGUCDPYAEDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01994708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.31

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.231

Distribution Coefficient, logD

6.231

Water Solubility, LogSw

-5.99

Polar Surface Area

45.090

Acid Dissociation Constant (pKa)

14.85

Base Dissociation Constant (pKb)

-2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

4085-0010 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4085-0010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4085-0010?
Check Price and Availability of 4085-0010, 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 4085-0010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4085-0010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4085-0010
  • 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 4085-0010 available by request