S911-0231 Screening compound: N-(3-fluoro-4-methylphenyl)-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

S911-0231 Screening compound: N-(3-fluoro-4-methylphenyl)-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
S911-0231 Screening compound: N-(3-fluoro-4-methylphenyl)-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 S911-0231
N-(3-fluoro-4-methylphenyl)-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

S911-0231

Molecular Formula

C22H24FN5O2 (C22 H24 FN5 O2)

Compound Name

N-(3-fluoro-4-methylphenyl)-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-(3-fluoro-4-methylphenyl)-2-{3-oxo-2-[(pyridin-3-yl)methyl]-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}acetamide

SMILES

Cc(ccc(NC(CC(CCC1=NN2Cc3cnccc3)CCN1C2=O)=O)c1)c1F

InChI

InChI=1S/C22H24FN5O2/c1-15-4-6-18(12-19(15)23)25-21(29)11-16-5-7-20-26-28(22(30)27(20)10-8-16)14-17-3-2-9-24-13-17/h2-4,6,9,12-13,16H,5,7-8,10-11,14H2,1H3,(H,25,29)/t16-/m0/s1

InChI Key

IQLXCVVLPKYYHR-INIZCTEOSA-N

MDL Number (MFCD)

MFCD31958360

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.46

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

3.119

Distribution Coefficient, logD

3.115

Water Solubility, LogSw

-2.89

Polar Surface Area

65.911

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

S911-0231 in Drug Discovery

Included in Screening Libraries

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 S911-0231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S911-0231?
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What is the minimum amount of S911-0231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S911-0231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S911-0231
  • 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 S911-0231 available by request