K788-9896 Screening compound: methyl 3-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-2-thiophenecarboxylate

K788-9896 Screening compound: methyl 3-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-2-thiophenecarboxylate
K788-9896 Screening compound: methyl 3-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-2-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-9896
methyl 3-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-2-thiophenecarboxylate

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

K788-9896

Molecular Formula

C27H19ClN2O5S2 (C27 H19 ClN2 O5 S2)

Compound Name

methyl 3-({[10-(3-chlorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)-2-thiophenecarboxylate

IUPAC name

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

SMILES

COC(c(scc1)c1NC(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3=O)=O)=O

InChI

InChI=1S/C27H21ClN2O5S2/c1-35-27(33)24-20(11-12-36-24)29-25(31)17-9-10-23-21(14-17)30(15-16-5-4-6-18(28)13-16)26(32)19-7-2-3-8-22(19)37(23)34/h2-14H,15,37H2,1H3,(H,29,31)

InChI Key

ZALUYLHBPZUHPI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15108872

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.04

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.711

Distribution Coefficient, logD

4.523

Water Solubility, LogSw

-4.75

Polar Surface Area

75.370

Acid Dissociation Constant (pKa)

7.66

Base Dissociation Constant (pKb)

-6.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.40

K788-9896 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-9896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-9896?
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What is the minimum amount of K788-9896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-9896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-9896
  • 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 K788-9896 available by request