S590-0077 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea

S590-0077 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea
S590-0077 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S590-0077
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea

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

S590-0077

Molecular Formula

C18H22N4O3 (C18 H22 N4 O3)

Compound Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea

IUPAC name

1-(23-dihydro-14-benzodioxin-6-yl)-3-({2-methyl-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)urea

SMILES

CN(C1)C(CNC(Nc(cc2)cc3c2OCCO3)=O)Cn2c1ccc2

InChI

InChI=1S/C18H22N4O3/c1-21-11-14-3-2-6-22(14)12-15(21)10-19-18(23)20-13-4-5-16-17(9-13)25-8-7-24-16/h2-6,9,15H,7-8,10-12H2,1H3,(H2,19,20,23)/t15-/m0/s1

InChI Key

OLPNWDWGVGKQCI-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD31963010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.861

Distribution Coefficient, logD

0.201

Water Solubility, LogSw

-2.17

Polar Surface Area

55.657

Acid Dissociation Constant (pKa)

12.51

Base Dissociation Constant (pKb)

7.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.89

S590-0077 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S590-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S590-0077?
Check Price and Availability of S590-0077, 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 S590-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S590-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S590-0077
  • 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 S590-0077 available by request