4482-3120 Screening compound: 2-bromo-4-{[(4E)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}-6-methoxyphenyl adamantane-1-carboxylate

4482-3120 Screening compound: 2-bromo-4-{[(4E)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}-6-methoxyphenyl adamantane-1-carboxylate
4482-3120 Screening compound: 2-bromo-4-{[(4E)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}-6-methoxyphenyl adamantane-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4482-3120
2-bromo-4-{[(4E)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}-6-methoxyphenyl adamantane-1-carboxylate

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

4482-3120

Molecular Formula

C28H27BrN2O5 (C28 H27 BrN2 O5)

Compound Name

2-bromo-4-{[(4E)-3,5-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}-6-methoxyphenyl adamantane-1-carboxylate

IUPAC name

2-bromo-4-{[(4E)-35-dioxo-1-phenylpyrazolidin-4-ylidene]methyl}-6-methoxyphenyl adamantane-1-carboxylate

SMILES

COc1cc(/C=C(\C(NN2c3ccccc3)=O)/C2=O)cc(Br)c1OC(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C28H27BrN2O5/c1-35-23-12-16(10-21-25(32)30-31(26(21)33)20-5-3-2-4-6-20)11-22(29)24(23)36-27(34)28-13-17-7-18(14-28)9-19(8-17)15-28/h2-6,10-12,17-19H,7-9,13-15H2,1H3,(H,30,32)

InChI Key

MHBARUJOUMETIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02067158

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.723

Distribution Coefficient, logD

5.660

Water Solubility, LogSw

-5.61

Polar Surface Area

70.975

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

-7.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.30

4482-3120 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4482-3120 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4482-3120?
Check Price and Availability of 4482-3120, 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 4482-3120 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4482-3120
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4482-3120
  • 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 4482-3120 available by request