K788-5454 Screening compound: N-[3-(butylsulfanyl)propyl]-2-{4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide

K788-5454 Screening compound: N-[3-(butylsulfanyl)propyl]-2-{4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide
K788-5454 Screening compound: N-[3-(butylsulfanyl)propyl]-2-{4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-5454
N-[3-(butylsulfanyl)propyl]-2-{4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide

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

K788-5454

Molecular Formula

C27H36N2O2S2 (C27 H36 N2 O2 S2)

Compound Name

N-[3-(butylsulfanyl)propyl]-2-{4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl}propanamide

IUPAC name

N-[3-(butylsulfanyl)propyl]-2-{4-[(25-dimethylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-yl}propanamide

SMILES

CCCCSCCCNC(C(C)C1Sc(cccc2)c2N(Cc2c(C)ccc(C)c2)C1=O)=O

InChI

InChI=1S/C27H36N2O2S2/c1-5-6-15-32-16-9-14-28-26(30)21(4)25-27(31)29(23-10-7-8-11-24(23)33-25)18-22-17-19(2)12-13-20(22)3/h7-8,10-13,17,21,25H,5-6,9,14-16,18H2,1-4H3,(H,28,30)

InChI Key

NFGVNECOGHFPBO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15105740

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.73

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.009

Distribution Coefficient, logD

6.009

Water Solubility, LogSw

-5.29

Polar Surface Area

39.867

Acid Dissociation Constant (pKa)

14.66

Base Dissociation Constant (pKb)

0.26

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.10

K788-5454 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 K788-5454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-5454?
Check Price and Availability of K788-5454, 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 K788-5454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-5454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-5454
  • 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 K788-5454 available by request