K781-9918 Screening compound: 4-{[2-({[4-(acetylamino)phenyl]sulfonyl}amino)-2-carboxyethyl]sulfanyl}-3-nitrobenzoic acid

K781-9918 Screening compound: 4-{[2-({[4-(acetylamino)phenyl]sulfonyl}amino)-2-carboxyethyl]sulfanyl}-3-nitrobenzoic acid
K781-9918 Screening compound: 4-{[2-({[4-(acetylamino)phenyl]sulfonyl}amino)-2-carboxyethyl]sulfanyl}-3-nitrobenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-9918
4-{[2-({[4-(acetylamino)phenyl]sulfonyl}amino)-2-carboxyethyl]sulfanyl}-3-nitrobenzoic acid

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

K781-9918

Molecular Formula

C18H17N3O9S2 (C18 H17 N3 O9 S2)

Compound Name

4-{[2-({[4-(acetylamino)phenyl]sulfonyl}amino)-2-carboxyethyl]sulfanyl}-3-nitrobenzoic acid

IUPAC name

4-{[2-carboxy-2-(4-acetamidobenzenesulfonamido)ethyl]sulfanyl}-3-nitrobenzoic acid

SMILES

CC(Nc(cc1)ccc1S(NC(CSc(ccc(C(O)=O)c1)c1[N+]([O-])=O)C(O)=O)(=O)=O)=O

InChI

InChI=1S/C18H17N3O9S2/c1-10(22)19-12-3-5-13(6-4-12)32(29,30)20-14(18(25)26)9-31-16-7-2-11(17(23)24)8-15(16)21(27)28/h2-8,14,20H,9H2,1H3,(H,19,22)(H,23,24)(H,25,26)/t14-/m0/s1

InChI Key

VVGRPBKWXZFWAU-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD03019215

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.48

Hydrogen Bond Acceptors Count

18.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

1.428

Distribution Coefficient, logD

-2.388

Water Solubility, LogSw

-2.41

Polar Surface Area

154.999

Acid Dissociation Constant (pKa)

3.58

Base Dissociation Constant (pKb)

-1.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.67

K781-9918 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Integrin Receptors Targeted library (1715 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with K781-9918 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-9918?
Check Price and Availability of K781-9918, 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 K781-9918 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-9918
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-9918
  • 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 K781-9918 available by request