C798-0529 Screening compound: N-{2-[cyclohexyl(methyl)amino]ethyl}-9'-hydroxy-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

C798-0529 Screening compound: N-{2-[cyclohexyl(methyl)amino]ethyl}-9'-hydroxy-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide
C798-0529 Screening compound: N-{2-[cyclohexyl(methyl)amino]ethyl}-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 C798-0529
N-{2-[cyclohexyl(methyl)amino]ethyl}-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

C798-0529

Molecular Formula

C27H38N2O4 (C27 H38 N2 O4)

Compound Name

N-{2-[cyclohexyl(methyl)amino]ethyl}-9'-hydroxy-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

IUPAC name

N-{2-[cyclohexyl(methyl)amino]ethyl}-13'-hydroxy-3'-methyl-5'10'-dioxaspiro[cyclohexane-111'-tricyclo[7.4.0.0^{26}]tridecane]-1'3'6'8'-tetraene-4'-carboxamide

SMILES

Cc1c(C(NCCN(C)C2CCCCC2)=O)oc(cc2)c1c1c2OC2(CCCCC2)CC1O

InChI

InChI=1S/C27H38N2O4/c1-18-23-21(11-12-22-24(23)20(30)17-27(33-22)13-7-4-8-14-27)32-25(18)26(31)28-15-16-29(2)19-9-5-3-6-10-19/h11-12,19-20,30H,3-10,13-17H2,1-2H3,(H,28,31)/t20-/m0/s1

InChI Key

DRGMISLLQCFPCY-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14799060

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.572

Distribution Coefficient, logD

3.342

Water Solubility, LogSw

-4.33

Polar Surface Area

57.408

Acid Dissociation Constant (pKa)

12.92

Base Dissociation Constant (pKb)

8.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

C798-0529 in Drug Discovery

Included in Screening Libraries

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

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with C798-0529 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-0529?
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What is the minimum amount of C798-0529 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-0529
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-0529
  • 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 C798-0529 available by request