8005-0399 Screening compound: 1-benzyl-5-[(E)-1-(1-methyl-1H-indol-3-yl)methylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione

8005-0399 Screening compound: 1-benzyl-5-[(E)-1-(1-methyl-1H-indol-3-yl)methylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
8005-0399 Screening compound: 1-benzyl-5-[(E)-1-(1-methyl-1H-indol-3-yl)methylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-0399
1-benzyl-5-[(E)-1-(1-methyl-1H-indol-3-yl)methylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione

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

8005-0399

Molecular Formula

C21H17N3O3 (C21 H17 N3 O3)

Compound Name

1-benzyl-5-[(E)-1-(1-methyl-1H-indol-3-yl)methylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione

IUPAC name

(5E)-1-benzyl-5-[(1-methyl-1H-indol-3-yl)methylidene]-13-diazinane-246-trione

SMILES

Cn1c(cccc2)c2c(/C=C(\C(NC(N2Cc3ccccc3)=O)=O)/C2=O)c1

InChI

InChI=1S/C21H17N3O3/c1-23-13-15(16-9-5-6-10-18(16)23)11-17-19(25)22-21(27)24(20(17)26)12-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,22,25,27)

InChI Key

NQXOGHWQMQBOFD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00747139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.918

Distribution Coefficient, logD

2.852

Water Solubility, LogSw

-3.22

Polar Surface Area

56.562

Acid Dissociation Constant (pKa)

8.18

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.52

8005-0399 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 8005-0399 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-0399?
Check Price and Availability of 8005-0399, 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 8005-0399 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-0399
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-0399
  • 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 8005-0399 available by request