C538-0907 Screening compound: 1-(3,5-dimethylpiperidin-1-yl)-2-{6-ethoxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylsulfanyl}ethan-1-one

C538-0907 Screening compound: 1-(3,5-dimethylpiperidin-1-yl)-2-{6-ethoxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylsulfanyl}ethan-1-one
C538-0907 Screening compound: 1-(3,5-dimethylpiperidin-1-yl)-2-{6-ethoxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylsulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C538-0907
1-(3,5-dimethylpiperidin-1-yl)-2-{6-ethoxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylsulfanyl}ethan-1-one

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

C538-0907

Molecular Formula

C25H37NO3S (C25 H37 NO3 S)

Compound Name

1-(3,5-dimethylpiperidin-1-yl)-2-{6-ethoxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylsulfanyl}ethan-1-one

IUPAC name

1-(35-dimethylpiperidin-1-yl)-2-{6-ethoxy-34-dihydrospiro[1-benzopyran-21'-cyclohexan]-4-ylsulfanyl}ethan-1-one

SMILES

CCOc(cc1)cc2c1OC1(CCCCC1)CC2SCC(N1CC(C)CC(C)C1)=O

InChI

InChI=1S/C25H37NO3S/c1-4-28-20-8-9-22-21(13-20)23(14-25(29-22)10-6-5-7-11-25)30-17-24(27)26-15-18(2)12-19(3)16-26/h8-9,13,18-19,23H,4-7,10-12,14-17H2,1-3H3

InChI Key

FHSMBDPSZGZCQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768759

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.64

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.772

Distribution Coefficient, logD

5.772

Water Solubility, LogSw

-5.33

Polar Surface Area

29.086

Acid Dissociation Constant (pKa)

23.02

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

72.00

C538-0907 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C538-0907 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C538-0907?
Check Price and Availability of C538-0907, 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 C538-0907 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C538-0907
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C538-0907
  • 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 C538-0907 available by request