K788-8358 Screening compound: 10-(3-chlorobenzyl)-8-[(4-cyclohexylpiperazino)carbonyl]-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

K788-8358 Screening compound: 10-(3-chlorobenzyl)-8-[(4-cyclohexylpiperazino)carbonyl]-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
K788-8358 Screening compound: 10-(3-chlorobenzyl)-8-[(4-cyclohexylpiperazino)carbonyl]-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8358
10-(3-chlorobenzyl)-8-[(4-cyclohexylpiperazino)carbonyl]-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

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

K788-8358

Molecular Formula

C31H32ClN3O3S (C31 H32 ClN3 O3 S)

Compound Name

10-(3-chlorobenzyl)-8-[(4-cyclohexylpiperazino)carbonyl]-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

IUPAC name

9-[(3-chlorophenyl)methyl]-6-(4-cyclohexylpiperazine-1-carbonyl)-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-210-dione

SMILES

O=C(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3=O)N(CC1)CCN1C1CCCCC1

InChI

InChI=1S/C31H34ClN3O3S/c32-24-8-6-7-22(19-24)21-35-27-20-23(13-14-29(27)39(38)28-12-5-4-11-26(28)31(35)37)30(36)34-17-15-33(16-18-34)25-9-2-1-3-10-25/h4-8,11-14,19-20,25H,1-3,9-10,15-18,21,39H2

InChI Key

PFVPMLHRXKUOHI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107715

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

562.13

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.749

Distribution Coefficient, logD

4.586

Water Solubility, LogSw

-4.83

Polar Surface Area

50.526

Acid Dissociation Constant (pKa)

26.37

Base Dissociation Constant (pKb)

7.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.50

K788-8358 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-8358 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8358?
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What is the minimum amount of K788-8358 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8358
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8358
  • 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 K788-8358 available by request