D445-0346 Screening compound: 1-{[2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-4-piperidinecarboxamide

D445-0346 Screening compound: 1-{[2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-4-piperidinecarboxamide
D445-0346 Screening compound: 1-{[2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-4-piperidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0346
1-{[2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-4-piperidinecarboxamide

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

D445-0346

Molecular Formula

C17H23N3O6S2 (C17 H23 N3 O6 S2)

Compound Name

1-{[2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-4-piperidinecarboxamide

IUPAC name

1-[26-dimethyl-4-(113-trioxo-1lambda62-thiazolidin-2-yl)benzenesulfonyl]piperidine-4-carboxamide

SMILES

Cc1cc(N(C(CC2)=O)S2(=O)=O)cc(C)c1S(N(CC1)CCC1C(N)=O)(=O)=O

InChI

InChI=1S/C17H23N3O6S2/c1-11-9-14(20-15(21)5-8-27(20,23)24)10-12(2)16(11)28(25,26)19-6-3-13(4-7-19)17(18)22/h9-10,13H,3-8H2,1-2H3,(H2,18,22)

InChI Key

GEUHMPCVSODQGV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10042485

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.52

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.027

Distribution Coefficient, logD

0.027

Water Solubility, LogSw

-1.44

Polar Surface Area

111.425

Acid Dissociation Constant (pKa)

14.92

Base Dissociation Constant (pKb)

4.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.90

D445-0346 in Drug Discovery

Included in Screening Libraries

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

Macl-GPIb alpha Interaction Library (22969 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D445-0346 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0346?
Check Price and Availability of D445-0346, 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 D445-0346 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0346
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0346
  • 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 D445-0346 available by request