D466-0459 Screening compound: 3-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-ylmethyl]-4-methoxyaniline

D466-0459 Screening compound: 3-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-ylmethyl]-4-methoxyaniline
D466-0459 Screening compound: 3-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-ylmethyl]-4-methoxyaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound D466-0459
3-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-ylmethyl]-4-methoxyaniline

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

D466-0459

Molecular Formula

C18H20N4O (C18 H20 N4 O)

Compound Name

3-[3,4-dihydropyrazino[1,2-a][1,3]benzimidazol-2(1H)-ylmethyl]-4-methoxyaniline

IUPAC name

4-methoxy-3-({1811-triazatricyclo[7.4.0.0^{27}]trideca-2(7)358-tetraen-11-yl}methyl)aniline

SMILES

COc(cc1)c(CN2Cc3nc(cccc4)c4n3CC2)cc1N

InChI

InChI=1S/C18H20N4O/c1-23-17-7-6-14(19)10-13(17)11-21-8-9-22-16-5-3-2-4-15(16)20-18(22)12-21/h2-7,10H,8-9,11-12,19H2,1H3

InChI Key

NXSTUSFHCPHWGF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27588202

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

308.38

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.194

Distribution Coefficient, logD

2.156

Water Solubility, LogSw

-2.46

Polar Surface Area

43.350

Acid Dissociation Constant (pKa)

21.91

Base Dissociation Constant (pKb)

6.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

D466-0459 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Library (67538 compounds)

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

DGK Inhibitors Library (10558 compounds)

Targeted Diversity Library (40567 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 D466-0459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D466-0459?
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What is the minimum amount of D466-0459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D466-0459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D466-0459
  • 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 D466-0459 available by request