Y041-6494 Screening compound: 3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl}-N-[(pyridin-3-yl)methyl]propanamide

Y041-6494 Screening compound: 3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl}-N-[(pyridin-3-yl)methyl]propanamide
Y041-6494 Screening compound: 3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl}-N-[(pyridin-3-yl)methyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-6494
3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl}-N-[(pyridin-3-yl)methyl]propanamide

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

Y041-6494

Molecular Formula

C27H30N2O4 (C27 H30 N2 O4)

Compound Name

3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl}-N-[(pyridin-3-yl)methyl]propanamide

IUPAC name

3-{6'-methyl-8'-oxo-4'8'-dihydro-3'H-spiro[cyclohexane-12'-pyrano[32-g]chromen]-7'-yl}-N-[(pyridin-3-yl)methyl]propanamide

SMILES

CC(c(cc(CCC1(CCCCC1)O1)c1c1)c1O1)=C(CCC(NCc2cnccc2)=O)C1=O

InChI

InChI=1S/C27H30N2O4/c1-18-21(7-8-25(30)29-17-19-6-5-13-28-16-19)26(31)32-24-15-23-20(14-22(18)24)9-12-27(33-23)10-3-2-4-11-27/h5-6,13-16H,2-4,7-12,17H2,1H3,(H,29,30)

InChI Key

JOMGKYDSHVZWMU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28578416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.194

Distribution Coefficient, logD

4.192

Water Solubility, LogSw

-4.15

Polar Surface Area

60.614

Acid Dissociation Constant (pKa)

13.20

Base Dissociation Constant (pKb)

5.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.44

Y041-6494 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with Y041-6494 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-6494?
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What is the minimum amount of Y041-6494 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-6494
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-6494
  • 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 Y041-6494 available by request