Y040-3686 Screening compound: N-(5-chloropyridin-2-yl)-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-7-yloxy}acetamide

Y040-3686 Screening compound: N-(5-chloropyridin-2-yl)-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-7-yloxy}acetamide
Y040-3686 Screening compound: N-(5-chloropyridin-2-yl)-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-7-yloxy}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-3686
N-(5-chloropyridin-2-yl)-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-7-yloxy}acetamide

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

Y040-3686

Molecular Formula

C21H21ClN2O4 (C21 H21 ClN2 O4)

Compound Name

N-(5-chloropyridin-2-yl)-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-7-yloxy}acetamide

IUPAC name

N-(5-chloropyridin-2-yl)-2-{4-oxo-34-dihydrospiro[1-benzopyran-21'-cyclohexan]-7-yloxy}acetamide

SMILES

O=C(COc(cc1)cc(OC2(CCCCC2)C2)c1C2=O)Nc(cc1)ncc1Cl

InChI

InChI=1S/C21H21ClN2O4/c22-14-4-7-19(23-12-14)24-20(26)13-27-15-5-6-16-17(25)11-21(28-18(16)10-15)8-2-1-3-9-21/h4-7,10,12H,1-3,8-9,11,13H2,(H,23,24,26)

InChI Key

WKVUGECSGRYVRW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13371579

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.86

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.441

Distribution Coefficient, logD

4.429

Water Solubility, LogSw

-4.69

Polar Surface Area

59.304

Acid Dissociation Constant (pKa)

8.96

Base Dissociation Constant (pKb)

-0.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

Y040-3686 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • GPCR
  • Others
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • Epigenetic

References: we are preparing a list of scientific research reports with Y040-3686 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-3686?
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What is the minimum amount of Y040-3686 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-3686
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-3686
  • 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 Y040-3686 available by request