3172-0202 Screening compound: 2-{[1-(4-ethylphenyl)-3,5-dioxotetrahydro-4H-pyrazol-4-yliden]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

3172-0202 Screening compound: 2-{[1-(4-ethylphenyl)-3,5-dioxotetrahydro-4H-pyrazol-4-yliden]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
3172-0202 Screening compound: 2-{[1-(4-ethylphenyl)-3,5-dioxotetrahydro-4H-pyrazol-4-yliden]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3172-0202
2-{[1-(4-ethylphenyl)-3,5-dioxotetrahydro-4H-pyrazol-4-yliden]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

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

3172-0202

Molecular Formula

C25H19N5O3 (C25 H19 N5 O3)

Compound Name

2-{[1-(4-ethylphenyl)-3,5-dioxotetrahydro-4H-pyrazol-4-yliden]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

IUPAC name

12-{[(4E)-1-(4-ethylphenyl)-35-dioxopyrazolidin-4-ylidene]methyl}-13-hydroxy-11-methyl-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-10-carbonitrile

SMILES

CCc(cc1)ccc1N(C(/C1=C/c(c(C)c(c2nc(cccc3)c3n22)C#N)c2O)=O)NC1=O

InChI

InChI=1S/C25H19N5O3/c1-3-15-8-10-16(11-9-15)30-25(33)18(23(31)28-30)12-17-14(2)19(13-26)22-27-20-6-4-5-7-21(20)29(22)24(17)32/h4-12,32H,3H2,1-2H3,(H,28,31)

InChI Key

YMZQWWYHZIUITF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01785264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.615

Distribution Coefficient, logD

-1.038

Water Solubility, LogSw

-3.79

Polar Surface Area

83.061

Acid Dissociation Constant (pKa)

2.75

Base Dissociation Constant (pKb)

2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

3172-0202 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 3172-0202 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3172-0202?
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What is the minimum amount of 3172-0202 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3172-0202
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3172-0202
  • 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 3172-0202 available by request