K788-9905 Screening compound: dimethyl 5-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)isophthalate

K788-9905 Screening compound: dimethyl 5-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)isophthalate
K788-9905 Screening compound: dimethyl 5-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)isophthalate alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-9905
dimethyl 5-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)isophthalate

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

K788-9905

Molecular Formula

C31H23ClN2O7S (C31 H23 ClN2 O7 S)

Compound Name

dimethyl 5-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)isophthalate

IUPAC name

13-dimethyl 5-{9-[(3-chlorophenyl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-amido}benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(c(cc2)cc(N(Cc3cccc(Cl)c3)C(c3c4cccc3)=O)c2S4=O)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C31H25ClN2O7S/c1-40-30(37)20-13-21(31(38)41-2)15-23(14-20)33-28(35)19-10-11-27-25(16-19)34(17-18-6-5-7-22(32)12-18)29(36)24-8-3-4-9-26(24)42(27)39/h3-16H,17,42H2,1-2H3,(H,33,35)

InChI Key

WEYQCRHZJVHNKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15108879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

603.05

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.584

Distribution Coefficient, logD

5.583

Water Solubility, LogSw

-5.75

Polar Surface Area

96.224

Acid Dissociation Constant (pKa)

10.76

Base Dissociation Constant (pKb)

-5.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.70

K788-9905 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-9905 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-9905?
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What is the minimum amount of K788-9905 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-9905
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-9905
  • 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 K788-9905 available by request