C472-0121 Screening compound: 6-(4-benzylphenyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol

C472-0121 Screening compound: 6-(4-benzylphenyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol
C472-0121 Screening compound: 6-(4-benzylphenyl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound C472-0121
6-(4-benzylphenyl)-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

C472-0121

Molecular Formula

C29H21NOS (C29 H21 NOS)

Compound Name

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

IUPAC name

10-(4-benzylphenyl)-9-thia-2-azatetracyclo[9.7.0.0^{38}.0^{1318}]octadeca-13(8)4611131517-octaen-12-ol

SMILES

OC(c1c2cccc1)=C1C2=Nc(cccc2)c2SC1c1ccc(Cc2ccccc2)cc1

InChI

InChI=1S/C29H21NOS/c31-28-23-11-5-4-10-22(23)27-26(28)29(32-25-13-7-6-12-24(25)30-27)21-16-14-20(15-17-21)18-19-8-2-1-3-9-19/h1-17,29,31H,18H2/t29-/m1/s1

InChI Key

SBHCTODSRUJSQR-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD14760443

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.56

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

6.317

Distribution Coefficient, logD

4.995

Water Solubility, LogSw

-6.09

Polar Surface Area

22.635

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

6.90

C472-0121 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C472-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C472-0121?
Check Price and Availability of C472-0121, 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 C472-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C472-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C472-0121
  • 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 C472-0121 available by request