S691-0446 Screening compound: 1-(CYCLOPROPYLMETHYL)-2-{[1-(2,4-DIFLUOROBENZYL)TETRAHYDRO-1H-PYRROL-3-YL]METHYL}-5-METHYL-1H-IMIDAZOLE

S691-0446 Screening compound: 1-(CYCLOPROPYLMETHYL)-2-{[1-(2,4-DIFLUOROBENZYL)TETRAHYDRO-1H-PYRROL-3-YL]METHYL}-5-METHYL-1H-IMIDAZOLE
S691-0446 Screening compound: 1-(CYCLOPROPYLMETHYL)-2-{[1-(2,4-DIFLUOROBENZYL)TETRAHYDRO-1H-PYRROL-3-YL]METHYL}-5-METHYL-1H-IMIDAZOLE alternative view

Chemical Structure Depiction of ChemDiv screening compound S691-0446
1-(CYCLOPROPYLMETHYL)-2-{[1-(2,4-DIFLUOROBENZYL)TETRAHYDRO-1H-PYRROL-3-YL]METHYL}-5-METHYL-1H-IMIDAZOLE

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

S691-0446

Molecular Formula

C20H25F2N3 (C20 H25 F2 N3)

Compound Name

1-(CYCLOPROPYLMETHYL)-2-{[1-(2,4-DIFLUOROBENZYL)TETRAHYDRO-1H-PYRROL-3-YL]METHYL}-5-METHYL-1H-IMIDAZOLE

IUPAC name

1-(cyclopropylmethyl)-2-({1-[(24-difluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methyl-1H-imidazole

SMILES

Cc1cnc(CC2CN(Cc(ccc(F)c3)c3F)CC2)n1CC1CC1

InChI

InChI=1S/C20H25F2N3/c1-14-10-23-20(25(14)12-15-2-3-15)8-16-6-7-24(11-16)13-17-4-5-18(21)9-19(17)22/h4-5,9-10,15-16H,2-3,6-8,11-13H2,1H3/t16-/m0/s1

InChI Key

QQYNOSOTYKFBFM-INIZCTEOSA-N

MDL Number (MFCD)

MFCD29016012

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.44

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.795

Distribution Coefficient, logD

2.335

Water Solubility, LogSw

-3.71

Polar Surface Area

16.683

Acid Dissociation Constant (pKa)

24.75

Base Dissociation Constant (pKb)

8.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

S691-0446 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 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
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S691-0446 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S691-0446?
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What is the minimum amount of S691-0446 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S691-0446
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S691-0446
  • 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 S691-0446 available by request