F455-0467 Screening compound: methyl 4-{1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-3-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl}benzoate

F455-0467 Screening compound: methyl 4-{1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-3-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl}benzoate
F455-0467 Screening compound: methyl 4-{1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-3-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound F455-0467
methyl 4-{1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-3-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl}benzoate

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

F455-0467

Molecular Formula

C27H23NO6 (C27 H23 NO6)

Compound Name

methyl 4-{1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-3-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl}benzoate

IUPAC name

methyl 4-{1-[(2H-13-benzodioxol-5-yl)methyl]-4-hydroxy-3-(4-methylphenyl)-5-oxo-25-dihydro-1H-pyrrol-2-yl}benzoate

SMILES

Cc(cc1)ccc1C(C(c(cc1)ccc1C(OC)=O)N(Cc(cc1)cc2c1OCO2)C1=O)=C1O

InChI

InChI=1S/C27H23NO6/c1-16-3-6-18(7-4-16)23-24(19-8-10-20(11-9-19)27(31)32-2)28(26(30)25(23)29)14-17-5-12-21-22(13-17)34-15-33-21/h3-13,24,29H,14-15H2,1-2H3/t24-/m0/s1

InChI Key

VDNXLFQQLDMGMD-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD27130435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.48

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

4.707

Distribution Coefficient, logD

4.706

Water Solubility, LogSw

-4.39

Polar Surface Area

69.378

Acid Dissociation Constant (pKa)

10.25

Base Dissociation Constant (pKb)

-5.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

F455-0467 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with F455-0467 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F455-0467?
Check Price and Availability of F455-0467, 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 F455-0467 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F455-0467
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F455-0467
  • 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 F455-0467 available by request