S637-0542 Screening compound: N-[3-(methoxymethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide

S637-0542 Screening compound: N-[3-(methoxymethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide
S637-0542 Screening compound: N-[3-(methoxymethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-0542
N-[3-(methoxymethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide

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

S637-0542

Molecular Formula

C21H28N4O2 (C21 H28 N4 O2)

Compound Name

N-[3-(methoxymethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide

IUPAC name

N-[3-(methoxymethyl)-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide

SMILES

COCc1nnc(CC2)n1CCC2NC(C1(CCCC1)c1ccccc1)=O

InChI

InChI=1S/C21H28N4O2/c1-27-15-19-24-23-18-10-9-17(11-14-25(18)19)22-20(26)21(12-5-6-13-21)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,22,26)/t17-/m0/s1

InChI Key

SGUCFIDAIATMFC-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD29017436

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.897

Distribution Coefficient, logD

1.897

Water Solubility, LogSw

-2.17

Polar Surface Area

59.167

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

6.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

S637-0542 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S637-0542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-0542?
Check Price and Availability of S637-0542, 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 S637-0542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-0542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-0542
  • 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 S637-0542 available by request