M786-3300 Screening compound: 3-{[7-methyl-4,4-dioxo-3-(1-pyrrolidinylcarbonyl)-4lambda~6~,1,2-benzothiadiazin-1(4H)-yl]methyl}benzonitrile

M786-3300 Screening compound: 3-{[7-methyl-4,4-dioxo-3-(1-pyrrolidinylcarbonyl)-4lambda~6~,1,2-benzothiadiazin-1(4H)-yl]methyl}benzonitrile
M786-3300 Screening compound: 3-{[7-methyl-4,4-dioxo-3-(1-pyrrolidinylcarbonyl)-4lambda~6~,1,2-benzothiadiazin-1(4H)-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound M786-3300
3-{[7-methyl-4,4-dioxo-3-(1-pyrrolidinylcarbonyl)-4lambda~6~,1,2-benzothiadiazin-1(4H)-yl]methyl}benzonitrile

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

M786-3300

Molecular Formula

C21H20N4O3S (C21 H20 N4 O3 S)

Compound Name

3-{[7-methyl-4,4-dioxo-3-(1-pyrrolidinylcarbonyl)-4lambda~6~,1,2-benzothiadiazin-1(4H)-yl]methyl}benzonitrile

IUPAC name

3-{[7-methyl-44-dioxo-3-(pyrrolidine-1-carbonyl)-1H-4lambda612-benzothiadiazin-1-yl]methyl}benzonitrile

SMILES

Cc(cc1)cc(N(Cc2cc(C#N)ccc2)N=C2C(N3CCCC3)=O)c1S2(=O)=O

InChI

InChI=1S/C21H20N4O3S/c1-15-7-8-19-18(11-15)25(14-17-6-4-5-16(12-17)13-22)23-20(29(19,27)28)21(26)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10,14H2,1H3

InChI Key

OFQDCRLNQKJJRM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD22594098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.518

Distribution Coefficient, logD

2.518

Water Solubility, LogSw

-2.69

Polar Surface Area

77.760

Acid Dissociation Constant (pKa)

22.62

Base Dissociation Constant (pKb)

-1.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

M786-3300 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with M786-3300 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M786-3300?
Check Price and Availability of M786-3300, 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 M786-3300 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M786-3300
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M786-3300
  • 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 M786-3300 available by request