S576-1016 Screening compound: 2-benzyl-5-{3-[(4-dibenzo[b,f][1,4]oxazepin-11-ylpiperazino)carbonyl]-1-pyrrolidinyl}-3(2H)-pyridazinone

S576-1016 Screening compound: 2-benzyl-5-{3-[(4-dibenzo[b,f][1,4]oxazepin-11-ylpiperazino)carbonyl]-1-pyrrolidinyl}-3(2H)-pyridazinone
S576-1016 Screening compound: 2-benzyl-5-{3-[(4-dibenzo[b,f][1,4]oxazepin-11-ylpiperazino)carbonyl]-1-pyrrolidinyl}-3(2H)-pyridazinone alternative view

Chemical Structure Depiction of ChemDiv screening compound S576-1016
2-benzyl-5-{3-[(4-dibenzo[b,f][1,4]oxazepin-11-ylpiperazino)carbonyl]-1-pyrrolidinyl}-3(2H)-pyridazinone

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

S576-1016

Molecular Formula

C33H32N6O3 (C33 H32 N6 O3)

Compound Name

2-benzyl-5-{3-[(4-dibenzo[b,f][1,4]oxazepin-11-ylpiperazino)carbonyl]-1-pyrrolidinyl}-3(2H)-pyridazinone

IUPAC name

2-benzyl-5-[3-(4-{2-oxa-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)35791214-heptaen-10-yl}piperazine-1-carbonyl)pyrrolidin-1-yl]-23-dihydropyridazin-3-one

SMILES

O=C(C(CC1)CN1C(C=NN1Cc2ccccc2)=CC1=O)N(CC1)CCN1C1=Nc(cccc2)c2Oc2c1cccc2

InChI

InChI=1S/C33H32N6O3/c40-31-20-26(21-34-39(31)22-24-8-2-1-3-9-24)38-15-14-25(23-38)33(41)37-18-16-36(17-19-37)32-27-10-4-6-12-29(27)42-30-13-7-5-11-28(30)35-32/h1-13,20-21,25H,14-19,22-23H2/t25-/m1/s1

InChI Key

FDBRFGQFDWTTCR-RUZDIDTESA-N

MDL Number (MFCD)

MFCD31993150

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.66

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.735

Distribution Coefficient, logD

3.366

Water Solubility, LogSw

-4.26

Polar Surface Area

67.272

Acid Dissociation Constant (pKa)

23.27

Base Dissociation Constant (pKb)

7.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.27

S576-1016 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S576-1016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S576-1016?
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What is the minimum amount of S576-1016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S576-1016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S576-1016
  • 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 S576-1016 available by request