K788-9975 Screening compound: 4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(dibutylamino)ethyl]benzamide

K788-9975 Screening compound: 4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(dibutylamino)ethyl]benzamide
K788-9975 Screening compound: 4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(dibutylamino)ethyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-9975
4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(dibutylamino)ethyl]benzamide

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

K788-9975

Molecular Formula

C33H38ClN3O2S (C33 H38 ClN3 O2 S)

Compound Name

4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(dibutylamino)ethyl]benzamide

IUPAC name

4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]methyl}-N-[2-(dibutylamino)ethyl]benzamide

SMILES

CCCCN(CCCC)CCNC(c1ccc(/C=C2/Sc(cccc3)c3N(Cc3cccc(Cl)c3)C2=O)cc1)=O

InChI

InChI=1S/C33H38ClN3O2S/c1-3-5-19-36(20-6-4-2)21-18-35-32(38)27-16-14-25(15-17-27)23-31-33(39)37(24-26-10-9-11-28(34)22-26)29-12-7-8-13-30(29)40-31/h7-17,22-23H,3-6,18-21,24H2,1-2H3,(H,35,38)

InChI Key

LMCYHBAQCSMHHI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15108926

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

576.2

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.818

Distribution Coefficient, logD

6.757

Water Solubility, LogSw

-6.27

Polar Surface Area

43.514

Acid Dissociation Constant (pKa)

12.35

Base Dissociation Constant (pKb)

8.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K788-9975 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K788-9975 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-9975?
Check Price and Availability of K788-9975, 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 K788-9975 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-9975
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-9975
  • 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 K788-9975 available by request