P896-0148 Screening compound: methyl 3-{1-oxo-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamido}benzoate

P896-0148 Screening compound: methyl 3-{1-oxo-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamido}benzoate
P896-0148 Screening compound: methyl 3-{1-oxo-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound P896-0148
methyl 3-{1-oxo-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamido}benzoate

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

P896-0148

Molecular Formula

C16H17N3O5S (C16 H17 N3 O5 S)

Compound Name

methyl 3-{1-oxo-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamido}benzoate

IUPAC name

methyl 3-{1-oxo-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-8-sulfonamido}benzoate

SMILES

COC(c1cccc(NS(c2cn(CCCNC3=O)c3c2)(=O)=O)c1)=O

InChI

InChI=1S/C16H17N3O5S/c1-24-16(21)11-4-2-5-12(8-11)18-25(22,23)13-9-14-15(20)17-6-3-7-19(14)10-13/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,17,20)

InChI Key

SIBZWOVTJFUKQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29027248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.383

Distribution Coefficient, logD

1.378

Water Solubility, LogSw

-2.44

Polar Surface Area

89.786

Acid Dissociation Constant (pKa)

9.33

Base Dissociation Constant (pKb)

-2.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

P896-0148 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

SH2 Library (10483 compounds)

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with P896-0148 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P896-0148?
Check Price and Availability of P896-0148, 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 P896-0148 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P896-0148
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P896-0148
  • 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 P896-0148 available by request