S466-0487 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide

S466-0487 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
S466-0487 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S466-0487
N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide

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

S466-0487

Molecular Formula

C22H24N4O4 (C22 H24 N4 O4)

Compound Name

N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-{5-methyl-2-oxo-148-triazatricyclo[7.5.0.0^{37}]tetradeca-3(7)58-trien-4-yl}acetamide

SMILES

Cc1cc(N=C(CCCCC2)N2C2=O)c2n1CC(Nc(cc1)cc2c1OCCO2)=O

InChI

InChI=1S/C22H24N4O4/c1-14-11-16-21(22(28)25-8-4-2-3-5-19(25)24-16)26(14)13-20(27)23-15-6-7-17-18(12-15)30-10-9-29-17/h6-7,11-12H,2-5,8-10,13H2,1H3,(H,23,27)

InChI Key

NWUPDNFIMRLGIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010142

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.459

Distribution Coefficient, logD

1.459

Water Solubility, LogSw

-2.31

Polar Surface Area

67.255

Acid Dissociation Constant (pKa)

11.03

Base Dissociation Constant (pKb)

1.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

S466-0487 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
  • Female
  • Congenital
  • Skin
  • Cancer
  • Hemic and lymphatic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S466-0487 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S466-0487?
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What is the minimum amount of S466-0487 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S466-0487
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S466-0487
  • 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 S466-0487 available by request