2168-0040 Screening compound: 9-methyl-3-[(E)-1-(4-nitrophenyl)methylidene]-3H-imidazo[1,2-a][1,3]benzimidazol-2(9H)-one

2168-0040 Screening compound: 9-methyl-3-[(E)-1-(4-nitrophenyl)methylidene]-3H-imidazo[1,2-a][1,3]benzimidazol-2(9H)-one
2168-0040 Screening compound: 9-methyl-3-[(E)-1-(4-nitrophenyl)methylidene]-3H-imidazo[1,2-a][1,3]benzimidazol-2(9H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 2168-0040
9-methyl-3-[(E)-1-(4-nitrophenyl)methylidene]-3H-imidazo[1,2-a][1,3]benzimidazol-2(9H)-one

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

2168-0040

Molecular Formula

C17H12N4O3 (C17 H12 N4 O3)

Compound Name

9-methyl-3-[(E)-1-(4-nitrophenyl)methylidene]-3H-imidazo[1,2-a][1,3]benzimidazol-2(9H)-one

IUPAC name

(3E)-7-methyl-3-[(4-nitrophenyl)methylidene]-257-triazatricyclo[6.4.0.0^{26}]dodeca-1(8)5911-tetraen-4-one

SMILES

CN(c(cccc1)c1N1/C2=C/c(cc3)ccc3[N+]([O-])=O)C1=NC2=O

InChI

InChI=1S/C17H12N4O3/c1-19-13-4-2-3-5-14(13)20-15(16(22)18-17(19)20)10-11-6-8-12(9-7-11)21(23)24/h2-10H,1H3

InChI Key

YAJCVGNXAVBXFK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01931368

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.497

Distribution Coefficient, logD

2.497

Water Solubility, LogSw

-2.59

Polar Surface Area

60.794

Acid Dissociation Constant (pKa)

33.20

Base Dissociation Constant (pKb)

2.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

2168-0040 in Drug Discovery

Included in Screening Libraries

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

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 2168-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2168-0040?
Check Price and Availability of 2168-0040, 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 2168-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2168-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2168-0040
  • 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 2168-0040 available by request