C798-0517 Screening compound: 1'-methyl-2'-[(4-methylpiperidin-1-yl)carbonyl]-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-ol

C798-0517 Screening compound: 1'-methyl-2'-[(4-methylpiperidin-1-yl)carbonyl]-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-ol
C798-0517 Screening compound: 1'-methyl-2'-[(4-methylpiperidin-1-yl)carbonyl]-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound C798-0517
1'-methyl-2'-[(4-methylpiperidin-1-yl)carbonyl]-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

C798-0517

Molecular Formula

C24H31NO4 (C24 H31 NO4)

Compound Name

1'-methyl-2'-[(4-methylpiperidin-1-yl)carbonyl]-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromen]-9'-ol

IUPAC name

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

SMILES

CC(CC1)CCN1C(c1c(C)c(c2c(cc3)OC4(CCCCC4)CC2O)c3o1)=O

InChI

InChI=1S/C24H31NO4/c1-15-8-12-25(13-9-15)23(27)22-16(2)20-18(28-22)6-7-19-21(20)17(26)14-24(29-19)10-4-3-5-11-24/h6-7,15,17,26H,3-5,8-14H2,1-2H3/t17-/m0/s1

InChI Key

BLHJLCFARBOWJP-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14799051

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

4.568

Distribution Coefficient, logD

4.568

Water Solubility, LogSw

-4.45

Polar Surface Area

46.764

Acid Dissociation Constant (pKa)

14.66

Base Dissociation Constant (pKb)

0.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

C798-0517 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

CNS targets activity set (6557 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Targeted Diversity Library (40567 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C798-0517 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C798-0517?
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What is the minimum amount of C798-0517 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C798-0517
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C798-0517
  • 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 C798-0517 available by request