C472-0044 Screening compound: 6-(2,3,4-trimethoxyphenyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol

C472-0044 Screening compound: 6-(2,3,4-trimethoxyphenyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol
C472-0044 Screening compound: 6-(2,3,4-trimethoxyphenyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound C472-0044
6-(2,3,4-trimethoxyphenyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol

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

C472-0044

Molecular Formula

C25H21NO4S (C25 H21 NO4 S)

Compound Name

6-(2,3,4-trimethoxyphenyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol

IUPAC name

10-(234-trimethoxyphenyl)-9-thia-2-azatetracyclo[9.7.0.0^{38}.0^{1318}]octadeca-13(8)4611131517-octaen-12-ol

SMILES

COc(ccc(C1Sc(cccc2)c2N=C2c(cccc3)c3C(O)=C12)c1OC)c1OC

InChI

InChI=1S/C25H21NO4S/c1-28-18-13-12-16(23(29-2)24(18)30-3)25-20-21(14-8-4-5-9-15(14)22(20)27)26-17-10-6-7-11-19(17)31-25/h4-13,25,27H,1-3H3/t25-/m1/s1

InChI Key

CNKQJKURHKNBEP-RUZDIDTESA-N

MDL Number (MFCD)

MFCD07794071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.498

Distribution Coefficient, logD

3.177

Water Solubility, LogSw

-4.31

Polar Surface Area

45.971

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

0.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

C472-0044 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antimitotic Tubulin Library (17355 compounds)

Antiviral Annotated Library (21441 compounds)

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

Human GPCR Annotated Library (5539 compounds)

Human Kinases Annotated Library (2415 compounds)

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

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C472-0044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C472-0044?
Check Price and Availability of C472-0044, 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 C472-0044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C472-0044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C472-0044
  • 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 C472-0044 available by request