S911-0226 Screening compound: N-(2,4-dimethylphenyl)-2-{3-oxo-2-[(pyridin-3-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}acetamide

S911-0226 Screening compound: N-(2,4-dimethylphenyl)-2-{3-oxo-2-[(pyridin-3-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}acetamide
S911-0226 Screening compound: N-(2,4-dimethylphenyl)-2-{3-oxo-2-[(pyridin-3-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S911-0226
N-(2,4-dimethylphenyl)-2-{3-oxo-2-[(pyridin-3-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}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

S911-0226

Molecular Formula

C23H27N5O2 (C23 H27 N5 O2)

Compound Name

N-(2,4-dimethylphenyl)-2-{3-oxo-2-[(pyridin-3-yl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}acetamide

IUPAC name

N-(24-dimethylphenyl)-2-{3-oxo-2-[(pyridin-3-yl)methyl]-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}acetamide

SMILES

Cc(cc1)cc(C)c1NC(CC(CCC1=NN2Cc3cnccc3)CCN1C2=O)=O

InChI

InChI=1S/C23H27N5O2/c1-16-5-7-20(17(2)12-16)25-22(29)13-18-6-8-21-26-28(23(30)27(21)11-9-18)15-19-4-3-10-24-14-19/h3-5,7,10,12,14,18H,6,8-9,11,13,15H2,1-2H3,(H,25,29)/t18-/m1/s1

InChI Key

RTWKDWDIRSHHAZ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD31958357

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.952

Distribution Coefficient, logD

2.951

Water Solubility, LogSw

-2.79

Polar Surface Area

65.214

Acid Dissociation Constant (pKa)

11.15

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.13

S911-0226 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)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S911-0226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S911-0226?
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What is the minimum amount of S911-0226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S911-0226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S911-0226
  • 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 S911-0226 available by request