C444-0086 Screening compound: 4-({3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}sulfonyl)-2,1,3-benzothiadiazole

C444-0086 Screening compound: 4-({3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}sulfonyl)-2,1,3-benzothiadiazole
C444-0086 Screening compound: 4-({3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}sulfonyl)-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C444-0086
4-({3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}sulfonyl)-2,1,3-benzothiadiazole

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

C444-0086

Molecular Formula

C24H29N5O3S2 (C24 H29 N5 O3 S2)

Compound Name

4-({3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}sulfonyl)-2,1,3-benzothiadiazole

IUPAC name

4-({3-[4-(23-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}sulfonyl)-213-benzothiadiazole

SMILES

Cc1cccc(N(CC2)CCN2C(C(CCC2)CN2S(c2cccc3nsnc23)(=O)=O)=O)c1C

InChI

InChI=1S/C24H29N5O3S2/c1-17-6-3-9-21(18(17)2)27-12-14-28(15-13-27)24(30)19-7-5-11-29(16-19)34(31,32)22-10-4-8-20-23(22)26-33-25-20/h3-4,6,8-10,19H,5,7,11-16H2,1-2H3/t19-/m0/s1

InChI Key

LATRDKXWSJPOQS-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14758091

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.889

Distribution Coefficient, logD

3.889

Water Solubility, LogSw

-3.96

Polar Surface Area

72.443

Acid Dissociation Constant (pKa)

22.98

Base Dissociation Constant (pKb)

5.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.80

C444-0086 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C444-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C444-0086?
Check Price and Availability of C444-0086, 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 C444-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C444-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C444-0086
  • 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 C444-0086 available by request