4724-6027 Screening compound: (5Z)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

4724-6027 Screening compound: (5Z)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
4724-6027 Screening compound: (5Z)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4724-6027
(5Z)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-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

4724-6027

Molecular Formula

C22H17N3O5 (C22 H17 N3 O5)

Compound Name

(5Z)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

IUPAC name

(5Z)-1-(2H-13-benzodioxol-5-yl)-5-[(1-ethyl-1H-indol-3-yl)methylidene]-13-diazinane-246-trione

SMILES

CCn1c(cccc2)c2c(/C=C(/C(NC(N2c(cc3)cc4c3OCO4)=O)=O)\C2=O)c1

InChI

InChI=1S/C22H17N3O5/c1-2-24-11-13(15-5-3-4-6-17(15)24)9-16-20(26)23-22(28)25(21(16)27)14-7-8-18-19(10-14)30-12-29-18/h3-11H,2,12H2,1H3,(H,23,26,28)

InChI Key

BGZFVKMJVRHRBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02905014

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.631

Distribution Coefficient, logD

2.260

Water Solubility, LogSw

-3.11

Polar Surface Area

72.235

Acid Dissociation Constant (pKa)

7.27

Base Dissociation Constant (pKb)

-1.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

4724-6027 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 4724-6027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4724-6027?
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What is the minimum amount of 4724-6027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4724-6027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4724-6027
  • 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 4724-6027 available by request