4696-0752 Screening compound: (5E)-1-(4-methoxyphenyl)-5-[(1-methyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

4696-0752 Screening compound: (5E)-1-(4-methoxyphenyl)-5-[(1-methyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
4696-0752 Screening compound: (5E)-1-(4-methoxyphenyl)-5-[(1-methyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4696-0752
(5E)-1-(4-methoxyphenyl)-5-[(1-methyl-1H-indol-3-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

4696-0752

Molecular Formula

C21H17N3O4 (C21 H17 N3 O4)

Compound Name

(5E)-1-(4-methoxyphenyl)-5-[(1-methyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-1-(4-methoxyphenyl)-5-[(1-methyl-1H-indol-3-yl)methylidene]-13-diazinane-246-trione

SMILES

Cn1c(cccc2)c2c(/C=C(\C(NC(N2c(cc3)ccc3OC)=O)=O)/C2=O)c1

InChI

InChI=1S/C21H17N3O4/c1-23-12-13(16-5-3-4-6-18(16)23)11-17-19(25)22-21(27)24(20(17)26)14-7-9-15(28-2)10-8-14/h3-12H,1-2H3,(H,22,25,27)

InChI Key

WXKKRFFTBPALMC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04083353

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.382

Distribution Coefficient, logD

1.811

Water Solubility, LogSw

-2.83

Polar Surface Area

63.494

Acid Dissociation Constant (pKa)

6.96

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

4696-0752 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4696-0752 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4696-0752?
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What is the minimum amount of 4696-0752 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4696-0752
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4696-0752
  • 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 4696-0752 available by request