S638-0067 Screening compound: 3-cyano-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}benzamide

S638-0067 Screening compound: 3-cyano-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}benzamide
S638-0067 Screening compound: 3-cyano-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-0067
3-cyano-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}benzamide

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

S638-0067

Molecular Formula

C15H15N5O2 (C15 H15 N5 O2)

Compound Name

3-cyano-N-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}benzamide

IUPAC name

3-cyano-N-{3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}benzamide

SMILES

N#Cc1cccc(C(NC(CCC2=NN3)CCN2C3=O)=O)c1

InChI

InChI=1S/C15H15N5O2/c16-9-10-2-1-3-11(8-10)14(21)17-12-4-5-13-18-19-15(22)20(13)7-6-12/h1-3,8,12H,4-7H2,(H,17,21)(H,19,22)/t12-/m1/s1

InChI Key

KJBBWVIPTJRLJC-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD30463119

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.033

Distribution Coefficient, logD

1.026

Water Solubility, LogSw

-1.95

Polar Surface Area

83.120

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S638-0067 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S638-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0067?
Check Price and Availability of S638-0067, 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 S638-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0067
  • 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 S638-0067 available by request