4696-0877 Screening compound: 2-{[(3,5-dimethylphenyl)imino]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

4696-0877 Screening compound: 2-{[(3,5-dimethylphenyl)imino]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
4696-0877 Screening compound: 2-{[(3,5-dimethylphenyl)imino]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4696-0877
2-{[(3,5-dimethylphenyl)imino]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

4696-0877

Molecular Formula

C22H18N4O (C22 H18 N4 O)

Compound Name

2-{[(3,5-dimethylphenyl)imino]methyl}-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

IUPAC name

12-[(E)-[(35-dimethylphenyl)imino]methyl]-13-hydroxy-11-methyl-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-10-carbonitrile

SMILES

Cc1cc(/N=C/c(c(C)c(c2nc(cccc3)c3n22)C#N)c2O)cc(C)c1

InChI

InChI=1S/C22H18N4O/c1-13-8-14(2)10-16(9-13)24-12-18-15(3)17(11-23)21-25-19-6-4-5-7-20(19)26(21)22(18)27/h4-10,12,27H,1-3H3

InChI Key

FUMXJKKWTHVUCP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02951404

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.767

Distribution Coefficient, logD

0.493

Water Solubility, LogSw

-4.62

Polar Surface Area

48.667

Acid Dissociation Constant (pKa)

3.13

Base Dissociation Constant (pKb)

5.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

4696-0877 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4696-0877 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4696-0877 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4696-0877
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4696-0877
  • 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 4696-0877 available by request