4058-0402 Screening compound: 2-(3-{[(5Z)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)-N-phenylacetamide

4058-0402 Screening compound: 2-(3-{[(5Z)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)-N-phenylacetamide
4058-0402 Screening compound: 2-(3-{[(5Z)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)-N-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4058-0402
2-(3-{[(5Z)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)-N-phenylacetamide

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

4058-0402

Molecular Formula

C29H24N4O5 (C29 H24 N4 O5)

Compound Name

2-(3-{[(5Z)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)-N-phenylacetamide

IUPAC name

2-(3-{[(5Z)-1-(4-ethoxyphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-1H-indol-1-yl)-N-phenylacetamide

SMILES

CCOc(cc1)ccc1N(C(/C(/C(N1)=O)=C\c2cn(CC(Nc3ccccc3)=O)c3c2cccc3)=O)C1=O

InChI

InChI=1S/C29H24N4O5/c1-2-38-22-14-12-21(13-15-22)33-28(36)24(27(35)31-29(33)37)16-19-17-32(25-11-7-6-10-23(19)25)18-26(34)30-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3,(H,30,34)(H,31,35,37)

InChI Key

ZHTCVYZWRRGBKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02623913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.708

Distribution Coefficient, logD

3.136

Water Solubility, LogSw

-3.83

Polar Surface Area

85.396

Acid Dissociation Constant (pKa)

6.96

Base Dissociation Constant (pKb)

1.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

4058-0402 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4058-0402 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4058-0402?
Check Price and Availability of 4058-0402, 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 4058-0402 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4058-0402
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4058-0402
  • 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 4058-0402 available by request