S576-0181 Screening compound: 5-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

S576-0181 Screening compound: 5-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
S576-0181 Screening compound: 5-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S576-0181
5-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

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

S576-0181

Molecular Formula

C22H27N5O4 (C22 H27 N5 O4)

Compound Name

5-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

IUPAC name

5-(3-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}pyrrolidin-1-yl)-2-methyl-23-dihydropyridazin-3-one

SMILES

CN1N=CC(N(CC2)CC2C(N2CCN(Cc(cc3)cc4c3OCO4)CC2)=O)=CC1=O

InChI

InChI=1S/C22H27N5O4/c1-24-21(28)11-18(12-23-24)27-5-4-17(14-27)22(29)26-8-6-25(7-9-26)13-16-2-3-19-20(10-16)31-15-30-19/h2-3,10-12,17H,4-9,13-15H2,1H3/t17-/m1/s1

InChI Key

DFOCTULERQUUHN-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31984498

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.818

Distribution Coefficient, logD

0.350

Water Solubility, LogSw

-1.71

Polar Surface Area

70.048

Acid Dissociation Constant (pKa)

23.27

Base Dissociation Constant (pKb)

7.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S576-0181 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S576-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S576-0181?
Check Price and Availability of S576-0181, 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 S576-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S576-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S576-0181
  • 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 S576-0181 available by request