S622-0245 Screening compound: 4-benzyl-2-methyl-5-[1-(8-quinolylsulfonyl)-2-pyrrolidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

S622-0245 Screening compound: 4-benzyl-2-methyl-5-[1-(8-quinolylsulfonyl)-2-pyrrolidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
S622-0245 Screening compound: 4-benzyl-2-methyl-5-[1-(8-quinolylsulfonyl)-2-pyrrolidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S622-0245
4-benzyl-2-methyl-5-[1-(8-quinolylsulfonyl)-2-pyrrolidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

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

S622-0245

Molecular Formula

C23H23N5O3S (C23 H23 N5 O3 S)

Compound Name

4-benzyl-2-methyl-5-[1-(8-quinolylsulfonyl)-2-pyrrolidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

IUPAC name

4-benzyl-1-methyl-3-[1-(quinoline-8-sulfonyl)pyrrolidin-2-yl]-45-dihydro-1H-124-triazol-5-one

SMILES

CN1N=C(C(CCC2)N2S(c2cccc3cccnc23)(=O)=O)N(Cc2ccccc2)C1=O

InChI

InChI=1S/C23H23N5O3S/c1-26-23(29)27(16-17-8-3-2-4-9-17)22(25-26)19-12-7-15-28(19)32(30,31)20-13-5-10-18-11-6-14-24-21(18)20/h2-6,8-11,13-14,19H,7,12,15-16H2,1H3/t19-/m0/s1

InChI Key

FSDGKSPRMJZHHB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31963150

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.981

Distribution Coefficient, logD

2.981

Water Solubility, LogSw

-3.14

Polar Surface Area

74.178

Acid Dissociation Constant (pKa)

18.79

Base Dissociation Constant (pKb)

2.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.09

S622-0245 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S622-0245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S622-0245?
Check Price and Availability of S622-0245, 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 S622-0245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S622-0245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S622-0245
  • 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 S622-0245 available by request