4564-0169 Screening compound: 2-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl][1,2,4]triazino[2,3-a][1,3]benzimidazol-3(5H)-one

4564-0169 Screening compound: 2-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl][1,2,4]triazino[2,3-a][1,3]benzimidazol-3(5H)-one
4564-0169 Screening compound: 2-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl][1,2,4]triazino[2,3-a][1,3]benzimidazol-3(5H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4564-0169
2-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl][1,2,4]triazino[2,3-a][1,3]benzimidazol-3(5H)-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

4564-0169

Molecular Formula

C18H13N5O4 (C18 H13 N5 O4)

Compound Name

2-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl][1,2,4]triazino[2,3-a][1,3]benzimidazol-3(5H)-one

IUPAC name

12-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]-181013-tetraazatricyclo[7.4.0.0^{27}]trideca-2(7)35912-pentaen-11-one

SMILES

CC1=NN(c(cccc2)c2N2CC(c(cc3)ccc3[N+]([O-])=O)=O)C2=NC1=O

InChI

InChI=1S/C18H13N5O4/c1-11-17(25)19-18-21(14-4-2-3-5-15(14)22(18)20-11)10-16(24)12-6-8-13(9-7-12)23(26)27/h2-9H,10H2,1H3

InChI Key

DYEIMJPCGRSQHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02225080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.33

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.044

Distribution Coefficient, logD

2.041

Water Solubility, LogSw

-2.57

Polar Surface Area

85.626

Acid Dissociation Constant (pKa)

21.84

Base Dissociation Constant (pKb)

5.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

4564-0169 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4564-0169 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4564-0169?
Check Price and Availability of 4564-0169, 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 4564-0169 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4564-0169
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4564-0169
  • 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 4564-0169 available by request