C800-0772 Screening compound: 1-(3,4-dimethoxyphenyl)-3-({1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}methyl)urea

C800-0772 Screening compound: 1-(3,4-dimethoxyphenyl)-3-({1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}methyl)urea
C800-0772 Screening compound: 1-(3,4-dimethoxyphenyl)-3-({1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}methyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C800-0772
1-(3,4-dimethoxyphenyl)-3-({1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}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

C800-0772

Molecular Formula

C21H22FN3O3 (C21 H22 FN3 O3)

Compound Name

1-(3,4-dimethoxyphenyl)-3-({1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}methyl)urea

IUPAC name

1-(34-dimethoxyphenyl)-3-({1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}methyl)urea

SMILES

COc(ccc(NC(NCc1cccn1Cc(cc1)ccc1F)=O)c1)c1OC

InChI

InChI=1S/C21H22FN3O3/c1-27-19-10-9-17(12-20(19)28-2)24-21(26)23-13-18-4-3-11-25(18)14-15-5-7-16(22)8-6-15/h3-12H,13-14H2,1-2H3,(H2,23,24,26)

InChI Key

UPYQQIJPJOENSW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799864

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.373

Distribution Coefficient, logD

3.373

Water Solubility, LogSw

-3.58

Polar Surface Area

51.195

Acid Dissociation Constant (pKa)

12.60

Base Dissociation Constant (pKb)

0.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C800-0772 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Immunological Library (6760 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Immune system

References: we are preparing a list of scientific research reports with C800-0772 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0772?
Check Price and Availability of C800-0772, 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 C800-0772 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0772
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0772
  • 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 C800-0772 available by request