3406-0564 Screening compound: 17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-1-carbaldehyde

3406-0564 Screening compound: 17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-1-carbaldehyde
3406-0564 Screening compound: 17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-1-carbaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound 3406-0564
17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-1-carbaldehyde

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

3406-0564

Molecular Formula

C25H16N2O5 (C25 H16 N2 O5)

Compound Name

17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-1-carbaldehyde

IUPAC name

17-(2-nitrophenyl)-1618-dioxo-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2(7)359(14)1012-hexaene-1-carbaldehyde

SMILES

[O-][N+](c(cccc1)c1N(C(C(C1C2(C=O)c3c4cccc3)C4c3c2cccc3)=O)C1=O)=O

InChI

InChI=1S/C25H16N2O5/c28-13-25-16-9-3-1-7-14(16)20(15-8-2-4-10-17(15)25)21-22(25)24(30)26(23(21)29)18-11-5-6-12-19(18)27(31)32/h1-13,20-22H

InChI Key

CRAOMVRUTBYWOR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00577907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.115

Distribution Coefficient, logD

3.115

Water Solubility, LogSw

-3.70

Polar Surface Area

75.388

Acid Dissociation Constant (pKa)

10.98

Base Dissociation Constant (pKb)

-12.08

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.00

3406-0564 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3406-0564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3406-0564?
Check Price and Availability of 3406-0564, 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 3406-0564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3406-0564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3406-0564
  • 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 3406-0564 available by request