4489-8215 Screening compound: 3-(5-{[(5E)-1-[4-(adamantan-1-yl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid

4489-8215 Screening compound: 3-(5-{[(5E)-1-[4-(adamantan-1-yl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid
4489-8215 Screening compound: 3-(5-{[(5E)-1-[4-(adamantan-1-yl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-8215
3-(5-{[(5E)-1-[4-(adamantan-1-yl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid

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

4489-8215

Molecular Formula

C32H27ClN2O6 (C32 H27 ClN2 O6)

Compound Name

3-(5-{[(5E)-1-[4-(adamantan-1-yl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid

IUPAC name

3-(5-{[(5E)-1-[4-(adamantan-1-yl)phenyl]-246-trioxo-13-diazinan-5-ylidene]methyl}furan-2-yl)-4-chlorobenzoic acid

SMILES

OC(c(cc1)cc(-c2ccc(/C=C(\C(NC(N3c4ccc(C5(CC(C6)C7)CC7CC6C5)cc4)=O)=O)/C3=O)o2)c1Cl)=O

InChI

InChI=1S/C32H27ClN2O6/c33-26-7-1-20(30(38)39)12-24(26)27-8-6-23(41-27)13-25-28(36)34-31(40)35(29(25)37)22-4-2-21(3-5-22)32-14-17-9-18(15-32)11-19(10-17)16-32/h1-8,12-13,17-19H,9-11,14-16H2,(H,38,39)(H,34,36,40)

InChI Key

LPJPBFZCANORLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02614653

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

571.03

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.276

Distribution Coefficient, logD

3.904

Water Solubility, LogSw

-6.18

Polar Surface Area

89.130

Acid Dissociation Constant (pKa)

4.03

Base Dissociation Constant (pKb)

-7.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

4489-8215 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4489-8215 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4489-8215?
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What is the minimum amount of 4489-8215 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-8215
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-8215
  • 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 4489-8215 available by request