S638-0177 Screening compound: 2-(3,4-diethoxyphenyl)-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}acetamide

S638-0177 Screening compound: 2-(3,4-diethoxyphenyl)-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}acetamide
S638-0177 Screening compound: 2-(3,4-diethoxyphenyl)-N-{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 S638-0177
2-(3,4-diethoxyphenyl)-N-{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

S638-0177

Molecular Formula

C19H26N4O4 (C19 H26 N4 O4)

Compound Name

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

IUPAC name

2-(34-diethoxyphenyl)-N-{3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}acetamide

SMILES

CCOc(ccc(CC(NC(CCC1=NN2)CCN1C2=O)=O)c1)c1OCC

InChI

InChI=1S/C19H26N4O4/c1-3-26-15-7-5-13(11-16(15)27-4-2)12-18(24)20-14-6-8-17-21-22-19(25)23(17)10-9-14/h5,7,11,14H,3-4,6,8-10,12H2,1-2H3,(H,20,24)(H,22,25)/t14-/m1/s1

InChI Key

DOPOGWHSHASMIW-CQSZACIVSA-N

MDL Number (MFCD)

MFCD29013974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.366

Distribution Coefficient, logD

1.359

Water Solubility, LogSw

-2.17

Polar Surface Area

80.271

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.60

S638-0177 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)

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 S638-0177 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0177?
Check Price and Availability of S638-0177, 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 S638-0177 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0177
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0177
  • 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 S638-0177 available by request