3061-4546 Screening compound: 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione

3061-4546 Screening compound: 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione
3061-4546 Screening compound: 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3061-4546
2-[2-(5-bromo-2-methoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione

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

3061-4546

Molecular Formula

C25H17BrFN3O6 (C25 H17 BrFN3 O6)

Compound Name

2-[2-(5-bromo-2-methoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione

IUPAC name

2-[2-(5-bromo-2-methoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitro-23-dihydro-1H-isoindole-13-dione

SMILES

Cc(ccc(N(C(C1N(C(c(cc2)c3cc2[N+]([O-])=O)=O)C3=O)c(cc(cc2)Br)c2OC)C1=O)c1)c1F

InChI

InChI=1S/C25H17BrFN3O6/c1-12-3-5-14(11-19(12)27)28-21(18-9-13(26)4-8-20(18)36-2)22(25(28)33)29-23(31)16-7-6-15(30(34)35)10-17(16)24(29)32/h3-11,21-22H,1-2H3

InChI Key

VDKYWTBMFYVRGF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02085907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.33

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.340

Distribution Coefficient, logD

5.340

Water Solubility, LogSw

-5.52

Polar Surface Area

83.867

Acid Dissociation Constant (pKa)

18.57

Base Dissociation Constant (pKb)

-4.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.00

3061-4546 in Drug Discovery

Included in Screening Libraries

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 3061-4546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3061-4546?
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What is the minimum amount of 3061-4546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3061-4546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3061-4546
  • 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 3061-4546 available by request