E226-0087 Screening compound: N-cyclopentyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-1H-1,3-benzodiazole-6-carboxamide

E226-0087 Screening compound: N-cyclopentyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-1H-1,3-benzodiazole-6-carboxamide
E226-0087 Screening compound: N-cyclopentyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-1H-1,3-benzodiazole-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E226-0087
N-cyclopentyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-1H-1,3-benzodiazole-6-carboxamide

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

E226-0087

Molecular Formula

C21H22FN3OS (C21 H22 FN3 OS)

Compound Name

N-cyclopentyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-1H-1,3-benzodiazole-6-carboxamide

IUPAC name

N-cyclopentyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-1H-13-benzodiazole-6-carboxamide

SMILES

Cn1c(SCc(cc2)ccc2F)nc(cc2)c1cc2C(NC1CCCC1)=O

InChI

InChI=1S/C21H22FN3OS/c1-25-19-12-15(20(26)23-17-4-2-3-5-17)8-11-18(19)24-21(25)27-13-14-6-9-16(22)10-7-14/h6-12,17H,2-5,13H2,1H3,(H,23,26)

InChI Key

NNLCKUSLPGRJIZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14849676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.365

Distribution Coefficient, logD

4.365

Water Solubility, LogSw

-4.29

Polar Surface Area

36.064

Acid Dissociation Constant (pKa)

15.87

Base Dissociation Constant (pKb)

3.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E226-0087 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E226-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E226-0087?
Check Price and Availability of E226-0087, 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 E226-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E226-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E226-0087
  • 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 E226-0087 available by request