S528-0633 Screening compound: 2-{1-benzyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-5-yl}acetic acid

S528-0633 Screening compound: 2-{1-benzyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-5-yl}acetic acid
S528-0633 Screening compound: 2-{1-benzyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-5-yl}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S528-0633
2-{1-benzyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-5-yl}acetic acid

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

S528-0633

Molecular Formula

C16H17N3O3 (C16 H17 N3 O3)

Compound Name

2-{1-benzyl-4-oxo-1H,4H,5H,6H,7H,8H-pyrazolo[4,3-c]azepin-5-yl}acetic acid

IUPAC name

2-{1-benzyl-4-oxo-1H4H5H6H7H8H-pyrazolo[43-c]azepin-5-yl}acetic acid

SMILES

OC(CN(CCCc1c2cnn1Cc1ccccc1)C2=O)=O

InChI

InChI=1S/C16H17N3O3/c20-15(21)11-18-8-4-7-14-13(16(18)22)9-17-19(14)10-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,10-11H2,(H,20,21)

InChI Key

QFKNXKHYFQHCFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28897668

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.134

Distribution Coefficient, logD

-3.846

Water Solubility, LogSw

-1.88

Polar Surface Area

59.485

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

1.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

S528-0633 in Drug Discovery

Included in Screening Libraries

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

Fragments Library (11262 compounds)

Integrin Receptors Targeted library (1715 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S528-0633 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S528-0633?
Check Price and Availability of S528-0633, 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 S528-0633 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S528-0633
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S528-0633
  • 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 S528-0633 available by request