8179-0047 Screening compound: 3-hydroxy-2'-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H,1'H-[3,3'-biindol]-2-one

8179-0047 Screening compound: 3-hydroxy-2'-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H,1'H-[3,3'-biindol]-2-one
8179-0047 Screening compound: 3-hydroxy-2'-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H,1'H-[3,3'-biindol]-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8179-0047
3-hydroxy-2'-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H,1'H-[3,3'-biindol]-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

8179-0047

Molecular Formula

C26H22N2O2 (C26 H22 N2 O2)

Compound Name

3-hydroxy-2'-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H,1'H-[3,3'-biindol]-2-one

IUPAC name

3-hydroxy-2'-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-23-dihydro-1H1'H-[33'-biindol]-2-one

SMILES

Cc1c(C(c(cccc2)c2N2C/C=C/c3ccccc3)(C2=O)O)c(cccc2)c2[nH]1

InChI

InChI=1S/C26H22N2O2/c1-18-24(20-13-5-7-15-22(20)27-18)26(30)21-14-6-8-16-23(21)28(25(26)29)17-9-12-19-10-3-2-4-11-19/h2-16,27,30H,17H2,1H3/t26-/m0/s1

InChI Key

CMZYEVWHYLKPPB-SANMLTNESA-N

MDL Number (MFCD)

MFCD06765649

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.47

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.987

Distribution Coefficient, logD

4.987

Water Solubility, LogSw

-4.59

Polar Surface Area

40.233

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-2.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.50

8179-0047 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8179-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8179-0047?
Check Price and Availability of 8179-0047, 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 8179-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8179-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8179-0047
  • 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 8179-0047 available by request