S694-0541 Screening compound: 1-benzyl-4-{3-[5-methyl-2-(oxan-4-yl)-1H-imidazol-1-yl]pyrrolidin-1-yl}piperidine

S694-0541 Screening compound: 1-benzyl-4-{3-[5-methyl-2-(oxan-4-yl)-1H-imidazol-1-yl]pyrrolidin-1-yl}piperidine
S694-0541 Screening compound: 1-benzyl-4-{3-[5-methyl-2-(oxan-4-yl)-1H-imidazol-1-yl]pyrrolidin-1-yl}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S694-0541
1-benzyl-4-{3-[5-methyl-2-(oxan-4-yl)-1H-imidazol-1-yl]pyrrolidin-1-yl}piperidine

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

S694-0541

Molecular Formula

C25H36N4O (C25 H36 N4 O)

Compound Name

1-benzyl-4-{3-[5-methyl-2-(oxan-4-yl)-1H-imidazol-1-yl]pyrrolidin-1-yl}piperidine

IUPAC name

1-benzyl-4-{3-[5-methyl-2-(oxan-4-yl)-1H-imidazol-1-yl]pyrrolidin-1-yl}piperidine

SMILES

Cc1cnc(C2CCOCC2)n1C(CC1)CN1C1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C25H36N4O/c1-20-17-26-25(22-10-15-30-16-11-22)29(20)24-9-14-28(19-24)23-7-12-27(13-8-23)18-21-5-3-2-4-6-21/h2-6,17,22-24H,7-16,18-19H2,1H3/t24-/m0/s1

InChI Key

QRVSSIKDBVUZFM-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD31966049

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.59

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.236

Distribution Coefficient, logD

1.954

Water Solubility, LogSw

-2.75

Polar Surface Area

26.762

Acid Dissociation Constant (pKa)

23.57

Base Dissociation Constant (pKb)

8.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

64.00

S694-0541 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

KRAS-Targeted Library (16000 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S694-0541 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S694-0541?
Check Price and Availability of S694-0541, 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 S694-0541 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S694-0541
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S694-0541
  • 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 S694-0541 available by request