8009-0164 Screening compound: 1-[3,3-bis(4-methylphenyl)-3'-(2-nitrophenyl)-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl]ethan-1-one

8009-0164 Screening compound: 1-[3,3-bis(4-methylphenyl)-3'-(2-nitrophenyl)-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl]ethan-1-one
8009-0164 Screening compound: 1-[3,3-bis(4-methylphenyl)-3'-(2-nitrophenyl)-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-0164
1-[3,3-bis(4-methylphenyl)-3'-(2-nitrophenyl)-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl]ethan-1-one

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

8009-0164

Molecular Formula

C31H25N3O3S2 (C31 H25 N3 O3 S2)

Compound Name

1-[3,3-bis(4-methylphenyl)-3'-(2-nitrophenyl)-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl]ethan-1-one

IUPAC name

1-[33-bis(4-methylphenyl)-3'-(2-nitrophenyl)-3H3'H-spiro[2-benzothiophene-12'-[134]thiadiazol]-5'-yl]ethan-1-one

SMILES

CC(C(SC1(c2c3cccc2)SC3(c2ccc(C)cc2)c2ccc(C)cc2)=NN1c(cccc1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C31H25N3O3S2/c1-20-12-16-23(17-13-20)30(24-18-14-21(2)15-19-24)25-8-4-5-9-26(25)31(39-30)33(32-29(38-31)22(3)35)27-10-6-7-11-28(27)34(36)37/h4-19H,1-3H3/t31-/m1/s1

InChI Key

KPAZXMKPMBKOAA-WJOKGBTCSA-N

MDL Number (MFCD)

MFCD01204173

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.69

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

8.297

Distribution Coefficient, logD

8.297

Water Solubility, LogSw

-5.85

Polar Surface Area

59.755

Acid Dissociation Constant (pKa)

25.37

Base Dissociation Constant (pKb)

-4.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.10

8009-0164 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8009-0164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-0164?
Check Price and Availability of 8009-0164, 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 8009-0164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-0164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-0164
  • 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 8009-0164 available by request