C797-0455 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-1-[(3-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazole

C797-0455 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-1-[(3-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazole
C797-0455 Screening compound: 2-{[(4-fluorophenyl)methyl]sulfanyl}-1-[(3-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C797-0455
2-{[(4-fluorophenyl)methyl]sulfanyl}-1-[(3-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazole

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

C797-0455

Molecular Formula

C27H26FN3OS (C27 H26 FN3 OS)

Compound Name

2-{[(4-fluorophenyl)methyl]sulfanyl}-1-[(3-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1H-1,3-benzodiazole

IUPAC name

2-{[(4-fluorophenyl)methyl]sulfanyl}-1-[(3-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1H-13-benzodiazole

SMILES

Cc1cccc(Cn2c(SCc(cc3)ccc3F)nc(cc3)c2cc3C(N2CCCC2)=O)c1

InChI

InChI=1S/C27H26FN3OS/c1-19-5-4-6-21(15-19)17-31-25-16-22(26(32)30-13-2-3-14-30)9-12-24(25)29-27(31)33-18-20-7-10-23(28)11-8-20/h4-12,15-16H,2-3,13-14,17-18H2,1H3

InChI Key

CKXUALKEOIBCDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798102

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.59

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.887

Distribution Coefficient, logD

5.887

Water Solubility, LogSw

-5.44

Polar Surface Area

27.492

Acid Dissociation Constant (pKa)

22.97

Base Dissociation Constant (pKb)

2.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C797-0455 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C797-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C797-0455?
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What is the minimum amount of C797-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C797-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C797-0455
  • 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 C797-0455 available by request