C798-0536 Screening compound: N-(4-ethylbenzyl)-9'-hydroxy-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

C798-0536 Screening compound: N-(4-ethylbenzyl)-9'-hydroxy-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide
C798-0536 Screening compound: N-(4-ethylbenzyl)-9'-hydroxy-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-0536
N-(4-ethylbenzyl)-9'-hydroxy-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

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

C798-0536

Molecular Formula

C27H31NO4 (C27 H31 NO4)

Compound Name

N-(4-ethylbenzyl)-9'-hydroxy-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

IUPAC name

N-[(4-ethylphenyl)methyl]-13'-hydroxy-3'-methyl-5'10'-dioxaspiro[cyclohexane-111'-tricyclo[7.4.0.0^{26}]tridecane]-1'3'6'8'-tetraene-4'-carboxamide

SMILES

CCc1ccc(CNC(c2c(C)c(c3c(cc4)OC5(CCCCC5)CC3O)c4o2)=O)cc1

InChI

InChI=1S/C27H31NO4/c1-3-18-7-9-19(10-8-18)16-28-26(30)25-17(2)23-21(31-25)11-12-22-24(23)20(29)15-27(32-22)13-5-4-6-14-27/h7-12,20,29H,3-6,13-16H2,1-2H3,(H,28,30)/t20-/m0/s1

InChI Key

GJISLGYIWBPOGU-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14799066

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.582

Distribution Coefficient, logD

5.581

Water Solubility, LogSw

-5.42

Polar Surface Area

54.529

Acid Dissociation Constant (pKa)

12.13

Base Dissociation Constant (pKb)

-1.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

C798-0536 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C798-0536 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-0536?
Check Price and Availability of C798-0536, 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 C798-0536 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-0536
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-0536
  • 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 C798-0536 available by request