S911-0477 Screening compound: N-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(2-methoxyethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide

S911-0477 Screening compound: N-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(2-methoxyethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
S911-0477 Screening compound: N-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(2-methoxyethyl)-3-oxo-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 S911-0477
N-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(2-methoxyethyl)-3-oxo-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

S911-0477

Molecular Formula

C22H36N6O3 (C22 H36 N6 O3)

Compound Name

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

IUPAC name

N-ethyl-N-[(1-ethyl-35-dimethyl-1H-pyrazol-4-yl)methyl]-2-[2-(2-methoxyethyl)-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl]acetamide

SMILES

CCN(Cc1c(C)n(CC)nc1C)C(CC(CCC1=NN2CCOC)CCN1C2=O)=O

InChI

InChI=1S/C22H36N6O3/c1-6-25(15-19-16(3)23-27(7-2)17(19)4)21(29)14-18-8-9-20-24-28(12-13-31-5)22(30)26(20)11-10-18/h18H,6-15H2,1-5H3/t18-/m1/s1

InChI Key

KNQYIWZJIRYVMI-GOSISDBHSA-N

MDL Number (MFCD)

MFCD31958199

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.525

Distribution Coefficient, logD

1.525

Water Solubility, LogSw

-1.39

Polar Surface Area

71.795

Acid Dissociation Constant (pKa)

22.15

Base Dissociation Constant (pKb)

-4.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

72.73

S911-0477 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 S911-0477 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S911-0477?
Check Price and Availability of S911-0477, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S911-0477 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S911-0477
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S911-0477
  • 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 S911-0477 available by request