4545-1506 Screening compound: propyl 4-{[(E)-1-(4-cyano-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-2-yl)methylidene]amino}benzoate

4545-1506 Screening compound: propyl 4-{[(E)-1-(4-cyano-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-2-yl)methylidene]amino}benzoate
4545-1506 Screening compound: propyl 4-{[(E)-1-(4-cyano-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-2-yl)methylidene]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4545-1506
propyl 4-{[(E)-1-(4-cyano-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-2-yl)methylidene]amino}benzoate

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

4545-1506

Molecular Formula

C24H20N4O3 (C24 H20 N4 O3)

Compound Name

propyl 4-{[(E)-1-(4-cyano-1-hydroxy-3-methylpyrido[1,2-a][1,3]benzimidazol-2-yl)methylidene]amino}benzoate

IUPAC name

propyl 4-[(E)-({10-cyano-13-hydroxy-11-methyl-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaen-12-yl}methylidene)amino]benzoate

SMILES

CCCOC(c(cc1)ccc1/N=C/c(c(C)c(c1nc(cccc2)c2n11)C#N)c1O)=O

InChI

InChI=1S/C24H20N4O3/c1-3-12-31-24(30)16-8-10-17(11-9-16)26-14-19-15(2)18(13-25)22-27-20-6-4-5-7-21(20)28(22)23(19)29/h4-11,14,29H,3,12H2,1-2H3

InChI Key

FRWJJIOVHSWKEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03017600

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.881

Distribution Coefficient, logD

0.607

Water Solubility, LogSw

-4.64

Polar Surface Area

69.715

Acid Dissociation Constant (pKa)

3.13

Base Dissociation Constant (pKb)

3.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4545-1506 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 4545-1506 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4545-1506?
Check Price and Availability of 4545-1506, 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 4545-1506 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4545-1506
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4545-1506
  • 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 4545-1506 available by request