5868-0428 Screening compound: 1-[5-(2H-1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethan-1-one

5868-0428 Screening compound: 1-[5-(2H-1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethan-1-one
5868-0428 Screening compound: 1-[5-(2H-1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5868-0428
1-[5-(2H-1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethan-1-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

5868-0428

Molecular Formula

C25H23N3O3 (C25 H23 N3 O3)

Compound Name

1-[5-(2H-1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl]ethan-1-one

IUPAC name

1-[5-(2H-13-benzodioxol-5-yl)-4-(4-ethylphenyl)-1-phenyl-45-dihydro-1H-124-triazol-3-yl]ethan-1-one

SMILES

CCc(cc1)ccc1N(C1c(cc2)cc3c2OCO3)C(C(C)=O)=NN1c1ccccc1

InChI

InChI=1S/C25H23N3O3/c1-3-18-9-12-20(13-10-18)27-24(17(2)29)26-28(21-7-5-4-6-8-21)25(27)19-11-14-22-23(15-19)31-16-30-22/h4-15,25H,3,16H2,1-2H3/t25-/m1/s1

InChI Key

GQPVCXZJUNKPFE-RUZDIDTESA-N

MDL Number (MFCD)

MFCD03549734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.820

Distribution Coefficient, logD

5.820

Water Solubility, LogSw

-5.50

Polar Surface Area

47.799

Acid Dissociation Constant (pKa)

17.62

Base Dissociation Constant (pKb)

1.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

5868-0428 in Drug Discovery

Included in Screening Libraries

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 5868-0428 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5868-0428?
Check Price and Availability of 5868-0428, 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 5868-0428 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5868-0428
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5868-0428
  • 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 5868-0428 available by request