C798-1079 Screening compound: N~1~-(2-chloro-4,6-dimethoxyphenyl)-2-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]acetamide

C798-1079 Screening compound: N~1~-(2-chloro-4,6-dimethoxyphenyl)-2-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]acetamide
C798-1079 Screening compound: N~1~-(2-chloro-4,6-dimethoxyphenyl)-2-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-1079
N~1~-(2-chloro-4,6-dimethoxyphenyl)-2-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-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

C798-1079

Molecular Formula

C22H18ClN3O4S (C22 H18 ClN3 O4 S)

Compound Name

N~1~-(2-chloro-4,6-dimethoxyphenyl)-2-[5-oxopyrido[2,3-b][1,5]benzothiazepin-6(5H)-yl]acetamide

IUPAC name

N-(2-chloro-46-dimethoxyphenyl)-2-{9-oxo-2-thia-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-10-yl}acetamide

SMILES

COc(cc1OC)cc(Cl)c1NC(CN(c(cccc1)c1Sc1c2cccn1)C2=O)=O

InChI

InChI=1S/C22H18ClN3O4S/c1-29-13-10-15(23)20(17(11-13)30-2)25-19(27)12-26-16-7-3-4-8-18(16)31-21-14(22(26)28)6-5-9-24-21/h3-11H,12H2,1-2H3,(H,25,27)

InChI Key

FKQZHMHUTMSPKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799213

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.92

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.655

Distribution Coefficient, logD

3.646

Water Solubility, LogSw

-3.98

Polar Surface Area

63.381

Acid Dissociation Constant (pKa)

9.09

Base Dissociation Constant (pKb)

0.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

C798-1079 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Others
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C798-1079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-1079?
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What is the minimum amount of C798-1079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-1079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-1079
  • 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 C798-1079 available by request