D445-0834 Screening compound: methyl 2-({[4-(4-methyl-1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate

D445-0834 Screening compound: methyl 2-({[4-(4-methyl-1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate
D445-0834 Screening compound: methyl 2-({[4-(4-methyl-1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0834
methyl 2-({[4-(4-methyl-1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate

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

D445-0834

Molecular Formula

C18H18N2O7S2 (C18 H18 N2 O7 S2)

Compound Name

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

IUPAC name

methyl 2-[4-(4-methyl-113-trioxo-1lambda62-thiazolidin-2-yl)benzenesulfonamido]benzoate

SMILES

CC(CS(N1c(cc2)ccc2S(Nc(cccc2)c2C(OC)=O)(=O)=O)(=O)=O)C1=O

InChI

InChI=1S/C18H18N2O7S2/c1-12-11-28(23,24)20(17(12)21)13-7-9-14(10-8-13)29(25,26)19-16-6-4-3-5-15(16)18(22)27-2/h3-10,12,19H,11H2,1-2H3/t12-/m1/s1

InChI Key

GQXNVTRAICCEDO-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD10480579

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.48

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.566

Distribution Coefficient, logD

-0.071

Water Solubility, LogSw

-2.61

Polar Surface Area

106.503

Acid Dissociation Constant (pKa)

5.77

Base Dissociation Constant (pKb)

-12.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

D445-0834 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with D445-0834 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0834?
Check Price and Availability of D445-0834, 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 D445-0834 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0834
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0834
  • 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 D445-0834 available by request