8017-4095 Screening compound: 2-[2-(benzyloxy)-5-bromophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-2-carbonitrile

8017-4095 Screening compound: 2-[2-(benzyloxy)-5-bromophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-2-carbonitrile
8017-4095 Screening compound: 2-[2-(benzyloxy)-5-bromophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-2-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4095
2-[2-(benzyloxy)-5-bromophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-2-carbonitrile

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

8017-4095

Molecular Formula

C25H21BrN2O3 (C25 H21 BrN2 O3)

Compound Name

2-[2-(benzyloxy)-5-bromophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-2-carbonitrile

IUPAC name

2-[2-(benzyloxy)-5-bromophenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-2-carbonitrile

SMILES

COc(cc1)ccc1N(C(CC1)(c(cc(cc2)Br)c2OCc2ccccc2)C#N)C1=O

InChI

InChI=1S/C25H21BrN2O3/c1-30-21-10-8-20(9-11-21)28-24(29)13-14-25(28,17-27)22-15-19(26)7-12-23(22)31-16-18-5-3-2-4-6-18/h2-12,15H,13-14,16H2,1H3/t25-/m1/s1

InChI Key

YHMLEXMSOVCTMX-RUZDIDTESA-N

MDL Number (MFCD)

MFCD06016614

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.120

Distribution Coefficient, logD

5.115

Water Solubility, LogSw

-5.17

Polar Surface Area

48.241

Acid Dissociation Constant (pKa)

9.42

Base Dissociation Constant (pKb)

-9.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8017-4095 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-4095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-4095?
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What is the minimum amount of 8017-4095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4095
  • 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 8017-4095 available by request