4761-2049 Screening compound: 2-(3-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

4761-2049 Screening compound: 2-(3-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid
4761-2049 Screening compound: 2-(3-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4761-2049
2-(3-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

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

4761-2049

Molecular Formula

C21H14BrN3O5 (C21 H14 BrN3 O5)

Compound Name

2-(3-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

IUPAC name

2-(3-{[(5E)-1-(4-bromophenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

SMILES

OC(Cn1c(cccc2)c2c(/C=C(\C(NC(N2c(cc3)ccc3Br)=O)=O)/C2=O)c1)=O

InChI

InChI=1S/C21H14BrN3O5/c22-13-5-7-14(8-6-13)25-20(29)16(19(28)23-21(25)30)9-12-10-24(11-18(26)27)17-4-2-1-3-15(12)17/h1-10H,11H2,(H,26,27)(H,23,28,30)

InChI Key

LWLHLLRWLCOLHF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02781963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.26

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.637

Distribution Coefficient, logD

-2.344

Water Solubility, LogSw

-2.22

Polar Surface Area

83.778

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

-3.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

4761-2049 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human Kinases Annotated Library (2415 compounds)

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4761-2049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4761-2049?
Check Price and Availability of 4761-2049, 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 4761-2049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4761-2049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4761-2049
  • 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 4761-2049 available by request