C798-0294 Screening compound: 4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzoic acid

C798-0294 Screening compound: 4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzoic acid
C798-0294 Screening compound: 4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-0294
4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzoic acid

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

C798-0294

Molecular Formula

C22H21NO2 (C22 H21 NO2)

Compound Name

4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzoic acid

IUPAC name

4-{2-phenyl-1H4H5H6H7H8H-cyclohepta[b]pyrrol-1-yl}benzoic acid

SMILES

OC(c(cc1)ccc1-n1c(-c2ccccc2)cc2c1CCCCC2)=O

InChI

InChI=1S/C22H21NO2/c24-22(25)17-11-13-19(14-12-17)23-20-10-6-2-5-9-18(20)15-21(23)16-7-3-1-4-8-16/h1,3-4,7-8,11-15H,2,5-6,9-10H2,(H,24,25)

InChI Key

SIIIJDJTXNJBIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798962

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.822

Distribution Coefficient, logD

2.935

Water Solubility, LogSw

-5.71

Polar Surface Area

30.306

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-2.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C798-0294 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C798-0294 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-0294?
Check Price and Availability of C798-0294, 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 C798-0294 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-0294
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-0294
  • 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 C798-0294 available by request