8008-5009 Screening compound: 4-{4-[5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]phenyl}morpholine

8008-5009 Screening compound: 4-{4-[5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]phenyl}morpholine
8008-5009 Screening compound: 4-{4-[5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]phenyl}morpholine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-5009
4-{4-[5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]phenyl}morpholine

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

8008-5009

Molecular Formula

C30H27N5O3 (C30 H27 N5 O3)

Compound Name

4-{4-[5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]phenyl}morpholine

IUPAC name

4-{4-[5-(4-nitrophenyl)-13-diphenyl-45-dihydro-1H-124-triazol-4-yl]phenyl}morpholine

SMILES

[O-][N+](c1ccc(C2N(c3ccccc3)N=C(c3ccccc3)N2c(cc2)ccc2N2CCOCC2)cc1)=O

InChI

InChI=1S/C30H27N5O3/c36-35(37)28-13-11-24(12-14-28)30-33(26-17-15-25(16-18-26)32-19-21-38-22-20-32)29(23-7-3-1-4-8-23)31-34(30)27-9-5-2-6-10-27/h1-18,30H,19-22H2/t30-/m0/s1

InChI Key

CLXROLOHZKVPLM-PMERELPUSA-N

MDL Number (MFCD)

MFCD01305139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.438

Distribution Coefficient, logD

6.437

Water Solubility, LogSw

-6.28

Polar Surface Area

61.327

Acid Dissociation Constant (pKa)

17.92

Base Dissociation Constant (pKb)

4.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

8008-5009 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8008-5009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-5009?
Check Price and Availability of 8008-5009, 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 8008-5009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-5009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-5009
  • 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 8008-5009 available by request