S911-0286 Screening compound: 2-[3-oxo-2-(3-pyridylmethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N~1~-[2-(1H-pyrazol-1-yl)ethyl]acetamide

S911-0286 Screening compound: 2-[3-oxo-2-(3-pyridylmethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N~1~-[2-(1H-pyrazol-1-yl)ethyl]acetamide
S911-0286 Screening compound: 2-[3-oxo-2-(3-pyridylmethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N~1~-[2-(1H-pyrazol-1-yl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S911-0286
2-[3-oxo-2-(3-pyridylmethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N~1~-[2-(1H-pyrazol-1-yl)ethyl]acetamide

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

S911-0286

Molecular Formula

C20H25N7O2 (C20 H25 N7 O2)

Compound Name

2-[3-oxo-2-(3-pyridylmethyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N~1~-[2-(1H-pyrazol-1-yl)ethyl]acetamide

IUPAC name

2-{3-oxo-2-[(pyridin-3-yl)methyl]-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

SMILES

O=C(CC(CCC1=NN2Cc3cnccc3)CCN1C2=O)NCCn1nccc1

InChI

InChI=1S/C20H25N7O2/c28-19(22-9-12-25-10-2-8-23-25)13-16-4-5-18-24-27(20(29)26(18)11-6-16)15-17-3-1-7-21-14-17/h1-3,7-8,10,14,16H,4-6,9,11-13,15H2,(H,22,28)/t16-/m1/s1

InChI Key

JOGCEEWKLWDYSL-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.117

Distribution Coefficient, logD

0.116

Water Solubility, LogSw

-0.96

Polar Surface Area

81.848

Acid Dissociation Constant (pKa)

13.57

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

S911-0286 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 S911-0286 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S911-0286?
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What is the minimum amount of S911-0286 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S911-0286
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S911-0286
  • 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 S911-0286 available by request