4058-0028 Screening compound: (5Z)-1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

4058-0028 Screening compound: (5Z)-1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
4058-0028 Screening compound: (5Z)-1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4058-0028
(5Z)-1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

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

4058-0028

Molecular Formula

C17H14N2O5 (C17 H14 N2 O5)

Compound Name

(5Z)-1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

IUPAC name

(5Z)-1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-13-diazinane-246-trione

SMILES

Cc1ccc(/C=C(/C(NC(N2c(cc3)ccc3OC)=O)=O)\C2=O)o1

InChI

InChI=1S/C17H14N2O5/c1-10-3-6-13(24-10)9-14-15(20)18-17(22)19(16(14)21)11-4-7-12(23-2)8-5-11/h3-9H,1-2H3,(H,18,20,22)

InChI Key

REBVYLUIZDKFRR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02223663

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.31

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.091

Distribution Coefficient, logD

1.779

Water Solubility, LogSw

-2.85

Polar Surface Area

68.197

Acid Dissociation Constant (pKa)

7.38

Base Dissociation Constant (pKb)

-5.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

4058-0028 in Drug Discovery

Included in Screening Libraries

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

Human Kinases Annotated Library (2415 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4058-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4058-0028?
Check Price and Availability of 4058-0028, 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 4058-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4058-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4058-0028
  • 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 4058-0028 available by request