K788-8380 Screening compound: 8-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]carbonyl}-10-(3-chlorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

K788-8380 Screening compound: 8-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]carbonyl}-10-(3-chlorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione
K788-8380 Screening compound: 8-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]carbonyl}-10-(3-chlorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8380
8-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]carbonyl}-10-(3-chlorobenzyl)-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

K788-8380

Molecular Formula

C33H28ClN3O5S (C33 H28 ClN3 O5 S)

Compound Name

8-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]carbonyl}-10-(3-chlorobenzyl)-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-5,11(10H)-dione

IUPAC name

6-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-9-[(3-chlorophenyl)methyl]-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)N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C33H30ClN3O5S/c34-25-5-3-4-22(16-25)20-37-27-18-24(9-11-31(27)43(40)30-7-2-1-6-26(30)33(37)39)32(38)36-14-12-35(13-15-36)19-23-8-10-28-29(17-23)42-21-41-28/h1-11,16-18H,12-15,19-21,43H2

InChI Key

QHSVNCWLIMSKPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107737

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

614.12

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.279

Distribution Coefficient, logD

4.088

Water Solubility, LogSw

-4.40

Polar Surface Area

68.089

Acid Dissociation Constant (pKa)

26.37

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

K788-8380 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-8380 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8380?
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What is the minimum amount of K788-8380 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8380
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8380
  • 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 K788-8380 available by request