4544-0009 Screening compound: 3-{1-[2-(2-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea

4544-0009 Screening compound: 3-{1-[2-(2-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea
4544-0009 Screening compound: 3-{1-[2-(2-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4544-0009
3-{1-[2-(2-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea

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

4544-0009

Molecular Formula

C22H19ClN4OS (C22 H19 ClN4 OS)

Compound Name

3-{1-[2-(2-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-phenylthiourea

IUPAC name

3-{1-[2-(2-chlorophenoxy)ethyl]-1H-13-benzodiazol-2-yl}-1-phenylthiourea

SMILES

S=C(Nc1nc(cccc2)c2n1CCOc(cccc1)c1Cl)Nc1ccccc1

InChI

InChI=1S/C22H19ClN4OS/c23-17-10-4-7-13-20(17)28-15-14-27-19-12-6-5-11-18(19)25-21(27)26-22(29)24-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,24,25,26,29)

InChI Key

FMMHFWAHLGKVQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03017584

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.94

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.830

Distribution Coefficient, logD

5.828

Water Solubility, LogSw

-6.11

Polar Surface Area

38.380

Acid Dissociation Constant (pKa)

13.83

Base Dissociation Constant (pKb)

4.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

4544-0009 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 4544-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4544-0009?
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What is the minimum amount of 4544-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4544-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4544-0009
  • 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 4544-0009 available by request