D454-0042 Screening compound: N-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}methanesulfonamide

D454-0042 Screening compound: N-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}methanesulfonamide
D454-0042 Screening compound: N-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D454-0042
N-{4-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}methanesulfonamide

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

D454-0042

Molecular Formula

C17H18N4O2S (C17 H18 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CS(Nc(cc1)ccc1N1Cc2nc(cccc3)c3n2CC1)(=O)=O

InChI

InChI=1S/C17H18N4O2S/c1-24(22,23)19-13-6-8-14(9-7-13)20-10-11-21-16-5-3-2-4-15(16)18-17(21)12-20/h2-9,19H,10-12H2,1H3

InChI Key

GNVYQRMHZRNKQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829476

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.461

Distribution Coefficient, logD

2.455

Water Solubility, LogSw

-2.83

Polar Surface Area

56.501

Acid Dissociation Constant (pKa)

9.26

Base Dissociation Constant (pKb)

3.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

D454-0042 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)

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D454-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D454-0042?
Check Price and Availability of D454-0042, 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 D454-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D454-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D454-0042
  • 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 D454-0042 available by request