K788-6691 Screening compound: 2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]-N~1~-(3-methoxyphenyl)acetamide

K788-6691 Screening compound: 2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]-N~1~-(3-methoxyphenyl)acetamide
K788-6691 Screening compound: 2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]-N~1~-(3-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6691
2-[8-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-11-oxodibenzo[b,f][1,4]thiazepin-10(11H)-yl]-N~1~-(3-methoxyphenyl)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

K788-6691

Molecular Formula

C32H27N3O4S (C32 H27 N3 O4 S)

Compound Name

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

IUPAC name

N-(3-methoxyphenyl)-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

COc1cccc(NC(CN(c(cc(cc2)C(N(CC3)Cc4c3cccc4)=O)c2Sc2c3cccc2)C3=O)=O)c1

InChI

InChI=1S/C32H27N3O4S/c1-39-25-10-6-9-24(18-25)33-30(36)20-35-27-17-22(31(37)34-16-15-21-7-2-3-8-23(21)19-34)13-14-29(27)40-28-12-5-4-11-26(28)32(35)38/h2-14,17-18H,15-16,19-20H2,1H3,(H,33,36)

InChI Key

AYRBSYUNJYSJPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106659

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.517

Distribution Coefficient, logD

5.517

Water Solubility, LogSw

-5.33

Polar Surface Area

62.404

Acid Dissociation Constant (pKa)

11.76

Base Dissociation Constant (pKb)

0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.60

K788-6691 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K788-6691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6691?
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What is the minimum amount of K788-6691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6691
  • 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 K788-6691 available by request