S894-0446 Screening compound: N~5~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

S894-0446 Screening compound: N~5~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
S894-0446 Screening compound: N~5~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S894-0446
N~5~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

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

S894-0446

Molecular Formula

C21H29ClN6O2 (C21 H29 ClN6 O2)

Compound Name

N~5~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

IUPAC name

N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-2-methyl-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-5-carboxamide

SMILES

CN1N=C(CCCCC2C(NCCN(CC3)CCN3c3cccc(Cl)c3)=O)N2C1=O

InChI

InChI=1S/C21H29ClN6O2/c1-25-21(30)28-18(7-2-3-8-19(28)24-25)20(29)23-9-10-26-11-13-27(14-12-26)17-6-4-5-16(22)15-17/h4-6,15,18H,2-3,7-14H2,1H3,(H,23,29)/t18-/m0/s1

InChI Key

JLZSKUPSRXMEMO-SFHVURJKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

432.95

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.041

Distribution Coefficient, logD

1.947

Water Solubility, LogSw

-2.98

Polar Surface Area

64.668

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

6.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S894-0446 in Drug Discovery

Included in Screening Libraries

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

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

References: we are preparing a list of scientific research reports with S894-0446 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S894-0446?
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What is the minimum amount of S894-0446 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S894-0446
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S894-0446
  • 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 S894-0446 available by request