S021-2287 Screening compound: 6-methyl-4-{4-oxo-4-[9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]butyl}-2H-1,4-benzoxazin-3(4H)-one

S021-2287 Screening compound: 6-methyl-4-{4-oxo-4-[9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]butyl}-2H-1,4-benzoxazin-3(4H)-one
S021-2287 Screening compound: 6-methyl-4-{4-oxo-4-[9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]butyl}-2H-1,4-benzoxazin-3(4H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S021-2287
6-methyl-4-{4-oxo-4-[9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]butyl}-2H-1,4-benzoxazin-3(4H)-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

S021-2287

Molecular Formula

C28H27N5O4 (C28 H27 N5 O4)

Compound Name

6-methyl-4-{4-oxo-4-[9-oxo-2-phenyl-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]butyl}-2H-1,4-benzoxazin-3(4H)-one

IUPAC name

12-[4-(6-methyl-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl)butanoyl]-5-phenyl-26712-tetraazatricyclo[7.4.0.0^{37}]trideca-1(9)24-trien-8-one

SMILES

Cc(cc1)cc(N2CCCC(N(CC3)CC(N=C4N5NC(c6ccccc6)=C4)=C3C5=O)=O)c1OCC2=O

InChI

InChI=1S/C28H27N5O4/c1-18-9-10-24-23(14-18)32(27(35)17-37-24)12-5-8-26(34)31-13-11-20-22(16-31)29-25-15-21(30-33(25)28(20)36)19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,30H,5,8,11-13,16-17H2,1H3

InChI Key

RAAJNGDUTKOEJG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29033126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.845

Distribution Coefficient, logD

1.845

Water Solubility, LogSw

-2.41

Polar Surface Area

80.346

Acid Dissociation Constant (pKa)

11.02

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

S021-2287 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S021-2287 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S021-2287?
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What is the minimum amount of S021-2287 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S021-2287
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S021-2287
  • 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 S021-2287 available by request