S941-0197 Screening compound: {3-[(4-cyclopentyl-4H-1,2,4-triazol-3-yl)methyl]-1-azetanyl}(2-pyrazinyl)methanone

S941-0197 Screening compound: {3-[(4-cyclopentyl-4H-1,2,4-triazol-3-yl)methyl]-1-azetanyl}(2-pyrazinyl)methanone
S941-0197 Screening compound: {3-[(4-cyclopentyl-4H-1,2,4-triazol-3-yl)methyl]-1-azetanyl}(2-pyrazinyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S941-0197
{3-[(4-cyclopentyl-4H-1,2,4-triazol-3-yl)methyl]-1-azetanyl}(2-pyrazinyl)methanone

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

S941-0197

Molecular Formula

C16H20N6O (C16 H20 N6 O)

Compound Name

{3-[(4-cyclopentyl-4H-1,2,4-triazol-3-yl)methyl]-1-azetanyl}(2-pyrazinyl)methanone

IUPAC name

2-{3-[(4-cyclopentyl-4H-124-triazol-3-yl)methyl]azetidine-1-carbonyl}pyrazine

SMILES

O=C(c1nccnc1)N1CC(Cc2nncn2C2CCCC2)C1

InChI

InChI=1S/C16H20N6O/c23-16(14-8-17-5-6-18-14)21-9-12(10-21)7-15-20-19-11-22(15)13-3-1-2-4-13/h5-6,8,11-13H,1-4,7,9-10H2

InChI Key

AECLXWXMMXPGSD-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.565

Distribution Coefficient, logD

0.565

Water Solubility, LogSw

-0.93

Polar Surface Area

61.369

Acid Dissociation Constant (pKa)

18.72

Base Dissociation Constant (pKb)

5.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.25

S941-0197 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S941-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S941-0197?
Check Price and Availability of S941-0197, 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 S941-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S941-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S941-0197
  • 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 S941-0197 available by request