S553-0038 Screening compound: 5-{[methyl(phenyl)carbamoyl]methyl}-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

S553-0038 Screening compound: 5-{[methyl(phenyl)carbamoyl]methyl}-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
S553-0038 Screening compound: 5-{[methyl(phenyl)carbamoyl]methyl}-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S553-0038
5-{[methyl(phenyl)carbamoyl]methyl}-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic 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

S553-0038

Molecular Formula

C17H18N4O4 (C17 H18 N4 O4)

Compound Name

5-{[methyl(phenyl)carbamoyl]methyl}-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

IUPAC name

5-{[methyl(phenyl)carbamoyl]methyl}-4-oxo-4H5H6H7H8H-pyrazolo[15-a][14]diazepine-2-carboxylic acid

SMILES

CN(C(CN(CCCn(c1c2)nc2C(O)=O)C1=O)=O)c1ccccc1

InChI

InChI=1S/C17H18N4O4/c1-19(12-6-3-2-4-7-12)15(22)11-20-8-5-9-21-14(16(20)23)10-13(18-21)17(24)25/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,24,25)

InChI Key

JFJFOHUPDXVMDK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD25953172

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.145

Distribution Coefficient, logD

-3.511

Water Solubility, LogSw

-1.34

Polar Surface Area

73.903

Acid Dissociation Constant (pKa)

4.03

Base Dissociation Constant (pKb)

0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

S553-0038 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S553-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S553-0038?
Check Price and Availability of S553-0038, 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 S553-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S553-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S553-0038
  • 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 S553-0038 available by request