D454-0525 Screening compound: N~1~-{3-[8-chloro-3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-4-fluorobenzamide

D454-0525 Screening compound: N~1~-{3-[8-chloro-3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-4-fluorobenzamide
D454-0525 Screening compound: N~1~-{3-[8-chloro-3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-4-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D454-0525
N~1~-{3-[8-chloro-3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-4-fluorobenzamide

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

D454-0525

Molecular Formula

C23H18ClFN4O (C23 H18 ClFN4 O)

Compound Name

N~1~-{3-[8-chloro-3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-yl]phenyl}-4-fluorobenzamide

IUPAC name

N-(3-{5-chloro-1811-triazatricyclo[7.4.0.0^{27}]trideca-2468-tetraen-11-yl}phenyl)-4-fluorobenzamide

SMILES

O=C(c(cc1)ccc1F)Nc1cccc(N2Cc3nc(cc(cc4)Cl)c4n3CC2)c1

InChI

InChI=1S/C23H18ClFN4O/c24-16-6-9-21-20(12-16)27-22-14-28(10-11-29(21)22)19-3-1-2-18(13-19)26-23(30)15-4-7-17(25)8-5-15/h1-9,12-13H,10-11,14H2,(H,26,30)

InChI Key

TVWFCQKLQSJCGP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27587147

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.87

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.084

Distribution Coefficient, logD

5.083

Water Solubility, LogSw

-5.54

Polar Surface Area

37.725

Acid Dissociation Constant (pKa)

10.04

Base Dissociation Constant (pKb)

3.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

D454-0525 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D454-0525 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D454-0525?
Check Price and Availability of D454-0525, 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 D454-0525 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D454-0525
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D454-0525
  • 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 D454-0525 available by request