S637-0052 Screening compound: 4-(1H-indol-3-yl)-N-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}butanamide

S637-0052 Screening compound: 4-(1H-indol-3-yl)-N-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}butanamide
S637-0052 Screening compound: 4-(1H-indol-3-yl)-N-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-0052
4-(1H-indol-3-yl)-N-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}butanamide

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

S637-0052

Molecular Formula

C20H25N5O (C20 H25 N5 O)

Compound Name

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

IUPAC name

4-(1H-indol-3-yl)-N-{3-methyl-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}butanamide

SMILES

Cc1nnc(CC2)n1CCC2NC(CCCc1c[nH]c2c1cccc2)=O

InChI

InChI=1S/C20H25N5O/c1-14-23-24-19-10-9-16(11-12-25(14)19)22-20(26)8-4-5-15-13-21-18-7-3-2-6-17(15)18/h2-3,6-7,13,16,21H,4-5,8-12H2,1H3,(H,22,26)/t16-/m0/s1

InChI Key

LGKFIMWJKNNWPZ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD29017370

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.585

Distribution Coefficient, logD

1.582

Water Solubility, LogSw

-2.11

Polar Surface Area

59.915

Acid Dissociation Constant (pKa)

14.70

Base Dissociation Constant (pKb)

7.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

S637-0052 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S637-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-0052?
Check Price and Availability of S637-0052, 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 S637-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-0052
  • 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 S637-0052 available by request