8013-0770 Screening compound: 4-acetyl-1-(3-bromo-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one

8013-0770 Screening compound: 4-acetyl-1-(3-bromo-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
8013-0770 Screening compound: 4-acetyl-1-(3-bromo-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0770
4-acetyl-1-(3-bromo-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one

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

8013-0770

Molecular Formula

C21H20BrNO5 (C21 H20 BrNO5)

Compound Name

4-acetyl-1-(3-bromo-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one

IUPAC name

4-acetyl-1-(3-bromo-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-25-dihydro-1H-pyrrol-2-one

SMILES

CCOc(cc(C(C(C(C)=O)=C(C1=O)O)N1c1cc(Br)c(C)cc1)cc1)c1O

InChI

InChI=1S/C21H20BrNO5/c1-4-28-17-9-13(6-8-16(17)25)19-18(12(3)24)20(26)21(27)23(19)14-7-5-11(2)15(22)10-14/h5-10,19,25-26H,4H2,1-3H3/t19-/m1/s1

InChI Key

IHQCEIPHLWJJAR-LJQANCHMSA-N

MDL Number (MFCD)

MFCD03408773

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.515

Distribution Coefficient, logD

3.513

Water Solubility, LogSw

-3.15

Polar Surface Area

68.333

Acid Dissociation Constant (pKa)

9.76

Base Dissociation Constant (pKb)

-2.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

8013-0770 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Antibacterial Compounds Library (13827 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8013-0770 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0770?
Check Price and Availability of 8013-0770, 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 8013-0770 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0770
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0770
  • 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 8013-0770 available by request