C798-0469 Screening compound: 2'-(azepan-1-ylcarbonyl)-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-ol

C798-0469 Screening compound: 2'-(azepan-1-ylcarbonyl)-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-ol
C798-0469 Screening compound: 2'-(azepan-1-ylcarbonyl)-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-0469
2'-(azepan-1-ylcarbonyl)-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-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

C798-0469

Molecular Formula

C24H31NO4 (C24 H31 NO4)

Compound Name

2'-(azepan-1-ylcarbonyl)-1'-methyl-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-ol

IUPAC name

4'-(azepane-1-carbonyl)-3'-methyl-5'10'-dioxaspiro[cyclohexane-111'-tricyclo[7.4.0.0^{26}]tridecane]-1'3'6'8'-tetraen-13'-ol

SMILES

Cc1c(C(N2CCCCCC2)=O)oc(cc2)c1c1c2OC2(CCCCC2)CC1O

InChI

InChI=1S/C24H31NO4/c1-16-20-18(28-22(16)23(27)25-13-7-2-3-8-14-25)9-10-19-21(20)17(26)15-24(29-19)11-5-4-6-12-24/h9-10,17,26H,2-8,11-15H2,1H3/t17-/m0/s1

InChI Key

IUHVAZCPMKMTAE-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14799038

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.734

Distribution Coefficient, logD

4.734

Water Solubility, LogSw

-4.52

Polar Surface Area

47.095

Acid Dissociation Constant (pKa)

14.66

Base Dissociation Constant (pKb)

1.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

C798-0469 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 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:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C798-0469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-0469?
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What is the minimum amount of C798-0469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-0469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-0469
  • 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 C798-0469 available by request