K788-6873 Screening compound: N~1~-(4-chloro-2-fluorophenyl)-2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide

K788-6873 Screening compound: N~1~-(4-chloro-2-fluorophenyl)-2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide
K788-6873 Screening compound: N~1~-(4-chloro-2-fluorophenyl)-2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6873
N~1~-(4-chloro-2-fluorophenyl)-2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide

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

K788-6873

Molecular Formula

C31H23ClFN3O3S (C31 H23 ClFN3 O3 S)

Compound Name

N~1~-(4-chloro-2-fluorophenyl)-2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide

IUPAC name

N-(4-chloro-2-fluorophenyl)-2-[10-oxo-6-(1234-tetrahydroisoquinoline-2-carbonyl)-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-9-yl]acetamide

SMILES

O=C(CN(c(cc(cc1)C(N(CC2)Cc3c2cccc3)=O)c1Sc1c2cccc1)C2=O)Nc(ccc(Cl)c1)c1F

InChI

InChI=1S/C31H23ClFN3O3S/c32-22-10-11-25(24(33)16-22)34-29(37)18-36-26-15-20(30(38)35-14-13-19-5-1-2-6-21(19)17-35)9-12-28(26)40-27-8-4-3-7-23(27)31(36)39/h1-12,15-16H,13-14,17-18H2,(H,34,37)

InChI Key

BRZCBXLZFRDPQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

572.06

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.072

Distribution Coefficient, logD

6.063

Water Solubility, LogSw

-6.15

Polar Surface Area

54.162

Acid Dissociation Constant (pKa)

9.06

Base Dissociation Constant (pKb)

-1.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.90

K788-6873 in Drug Discovery

Included in Screening Libraries

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:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-6873 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6873?
Check Price and Availability of K788-6873, 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 K788-6873 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6873
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6873
  • 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 K788-6873 available by request