S591-0454 Screening compound: N-BENZYL-N-{1-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]-3-AZETANYL}-N-TETRAHYDRO-2H-PYRAN-4-YLAMINE

S591-0454 Screening compound: N-BENZYL-N-{1-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]-3-AZETANYL}-N-TETRAHYDRO-2H-PYRAN-4-YLAMINE
S591-0454 Screening compound: N-BENZYL-N-{1-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]-3-AZETANYL}-N-TETRAHYDRO-2H-PYRAN-4-YLAMINE alternative view

Chemical Structure Depiction of ChemDiv screening compound S591-0454
N-BENZYL-N-{1-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]-3-AZETANYL}-N-TETRAHYDRO-2H-PYRAN-4-YLAMINE

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

S591-0454

Molecular Formula

C19H26N4O3S (C19 H26 N4 O3 S)

Compound Name

N-BENZYL-N-{1-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]-3-AZETANYL}-N-TETRAHYDRO-2H-PYRAN-4-YLAMINE

IUPAC name

n/a

SMILES

Cn1cnc(S(N(C2)CC2N(Cc2ccccc2)C2CCOCC2)(=O)=O)c1

InChI

InChI=1S/C19H26N4O3S/c1-21-14-19(20-15-21)27(24,25)22-12-18(13-22)23(17-7-9-26-10-8-17)11-16-5-3-2-4-6-16/h2-6,14-15,17-18H,7-13H2,1H3

InChI Key

JYPUESHCJOVVSK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29015186

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.355

Distribution Coefficient, logD

0.541

Water Solubility, LogSw

-2.14

Polar Surface Area

54.096

Acid Dissociation Constant (pKa)

26.73

Base Dissociation Constant (pKb)

8.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.60

S591-0454 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S591-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S591-0454?
Check Price and Availability of S591-0454, 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 S591-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S591-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S591-0454
  • 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 S591-0454 available by request