6470-0047 Screening compound: 1,3-dibenzyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate

6470-0047 Screening compound: 1,3-dibenzyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate
6470-0047 Screening compound: 1,3-dibenzyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6470-0047
1,3-dibenzyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate

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

6470-0047

Molecular Formula

C28H27NO6 (C28 H27 NO6)

Compound Name

1,3-dibenzyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-1,3-dicarboxylate

IUPAC name

13-dibenzyl 4-hydroxy-4-methyl-6-oxo-2-(pyridin-3-yl)cyclohexane-13-dicarboxylate

SMILES

CC(CC(C(C1c2cnccc2)C(OCc2ccccc2)=O)=O)(C1C(OCc1ccccc1)=O)O

InChI

InChI=1S/C28H27NO6/c1-28(33)15-22(30)24(26(31)34-17-19-9-4-2-5-10-19)23(21-13-8-14-29-16-21)25(28)27(32)35-18-20-11-6-3-7-12-20/h2-14,16,23-25,33H,15,17-18H2,1H3

InChI Key

LRYVBAYFBKDOPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03883668

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.597

Distribution Coefficient, logD

3.548

Water Solubility, LogSw

-3.30

Polar Surface Area

79.965

Acid Dissociation Constant (pKa)

8.32

Base Dissociation Constant (pKb)

2.58

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

28.60

6470-0047 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 6470-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6470-0047?
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What is the minimum amount of 6470-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6470-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6470-0047
  • 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 6470-0047 available by request