D454-0052 Screening compound: N~1~-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-2-(4-methylpiperazino)acetamide

D454-0052 Screening compound: N~1~-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-2-(4-methylpiperazino)acetamide
D454-0052 Screening compound: N~1~-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-2-(4-methylpiperazino)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D454-0052
N~1~-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-2-(4-methylpiperazino)acetamide

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

D454-0052

Molecular Formula

C23H28N6O (C23 H28 N6 O)

Compound Name

N~1~-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-2-(4-methylpiperazino)acetamide

IUPAC name

2-(4-methylpiperazin-1-yl)-N-(4-{1811-triazatricyclo[7.4.0.0^{27}]trideca-2468-tetraen-11-yl}phenyl)acetamide

SMILES

CN1CCN(CC(Nc(cc2)ccc2N2Cc3nc(cccc4)c4n3CC2)=O)CC1

InChI

InChI=1S/C23H28N6O/c1-26-10-12-27(13-11-26)17-23(30)24-18-6-8-19(9-7-18)28-14-15-29-21-5-3-2-4-20(21)25-22(29)16-28/h2-9H,10-17H2,1H3,(H,24,30)

InChI Key

IBWZFRKBHKYADH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829479

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.839

Distribution Coefficient, logD

2.170

Water Solubility, LogSw

-3.23

Polar Surface Area

44.992

Acid Dissociation Constant (pKa)

12.40

Base Dissociation Constant (pKb)

7.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

D454-0052 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D454-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D454-0052?
Check Price and Availability of D454-0052, 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 D454-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D454-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D454-0052
  • 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 D454-0052 available by request