S585-0942 Screening compound: 1-(3-{7-[2-(4-chlorophenyl)acetyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)-2-methoxyethan-1-one

S585-0942 Screening compound: 1-(3-{7-[2-(4-chlorophenyl)acetyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)-2-methoxyethan-1-one
S585-0942 Screening compound: 1-(3-{7-[2-(4-chlorophenyl)acetyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)-2-methoxyethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S585-0942
1-(3-{7-[2-(4-chlorophenyl)acetyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)-2-methoxyethan-1-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

S585-0942

Molecular Formula

C21H26ClN5O3 (C21 H26 ClN5 O3)

Compound Name

1-(3-{7-[2-(4-chlorophenyl)acetyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)-2-methoxyethan-1-one

IUPAC name

1-(3-{7-[2-(4-chlorophenyl)acetyl]-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}piperidin-1-yl)-2-methoxyethan-1-one

SMILES

COCC(N(CCC1)CC1c1nnc(C2)n1CCN2C(Cc(cc1)ccc1Cl)=O)=O

InChI

InChI=1S/C21H26ClN5O3/c1-30-14-20(29)25-8-2-3-16(12-25)21-24-23-18-13-26(9-10-27(18)21)19(28)11-15-4-6-17(22)7-5-15/h4-7,16H,2-3,8-14H2,1H3/t16-/m0/s1

InChI Key

VTCPZIOZQAYETG-INIZCTEOSA-N

MDL Number (MFCD)

MFCD32224965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.92

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.894

Distribution Coefficient, logD

0.894

Water Solubility, LogSw

-2.17

Polar Surface Area

65.544

Acid Dissociation Constant (pKa)

17.16

Base Dissociation Constant (pKb)

3.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.38

S585-0942 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S585-0942 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S585-0942?
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What is the minimum amount of S585-0942 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S585-0942
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S585-0942
  • 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 S585-0942 available by request