4799-1907 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

4799-1907 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
4799-1907 Screening compound: (5E)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-benzyl-1H-indol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4799-1907
(5E)-1-(2H-1,3-benzodioxol-5-yl)-5-[(1-benzyl-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

4799-1907

Molecular Formula

C27H19N3O5 (C27 H19 N3 O5)

Compound Name

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

IUPAC name

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

SMILES

O=C(/C(/C(N1c(cc2)cc3c2OCO3)=O)=C\c2cn(Cc3ccccc3)c3c2cccc3)NC1=O

InChI

InChI=1S/C27H19N3O5/c31-25-21(26(32)30(27(33)28-25)19-10-11-23-24(13-19)35-16-34-23)12-18-15-29(14-17-6-2-1-3-7-17)22-9-5-4-8-20(18)22/h1-13,15H,14,16H2,(H,28,31,33)

InChI Key

CFQBOPNVOBWKLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02604621

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.856

Distribution Coefficient, logD

3.484

Water Solubility, LogSw

-4.15

Polar Surface Area

72.238

Acid Dissociation Constant (pKa)

7.27

Base Dissociation Constant (pKb)

-3.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.40

4799-1907 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 4799-1907 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4799-1907?
Check Price and Availability of 4799-1907, 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 4799-1907 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4799-1907
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4799-1907
  • 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 4799-1907 available by request