8020-4047 Screening compound: N,N'-bis{[3-(3-chlorophenyl)-5-isoxazolyl]methyl}urea

8020-4047 Screening compound: N,N'-bis{[3-(3-chlorophenyl)-5-isoxazolyl]methyl}urea
8020-4047 Screening compound: N,N'-bis{[3-(3-chlorophenyl)-5-isoxazolyl]methyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4047
N,N'-bis{[3-(3-chlorophenyl)-5-isoxazolyl]methyl}urea

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

8020-4047

Molecular Formula

C21H16Cl2N4O3 (C21 H16 Cl2 N4 O3)

Compound Name

N,N'-bis{[3-(3-chlorophenyl)-5-isoxazolyl]methyl}urea

IUPAC name

13-bis({[3-(3-chlorophenyl)-12-oxazol-5-yl]methyl})urea

SMILES

O=C(NCc1cc(-c2cc(Cl)ccc2)no1)NCc1cc(-c2cccc(Cl)c2)no1

InChI

InChI=1S/C21H16Cl2N4O3/c22-15-5-1-3-13(7-15)19-9-17(29-26-19)11-24-21(28)25-12-18-10-20(27-30-18)14-4-2-6-16(23)8-14/h1-10H,11-12H2,(H2,24,25,28)

InChI Key

BPHVHBURCOYMEY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD25975634

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.657

Distribution Coefficient, logD

5.657

Water Solubility, LogSw

-6.00

Polar Surface Area

76.597

Acid Dissociation Constant (pKa)

14.47

Base Dissociation Constant (pKb)

-3.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.52

8020-4047 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8020-4047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4047?
Check Price and Availability of 8020-4047, 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 8020-4047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4047
  • 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 8020-4047 available by request