E898-0077 Screening compound: 5-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(4-fluorophenyl)-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one

E898-0077 Screening compound: 5-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(4-fluorophenyl)-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one
E898-0077 Screening compound: 5-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(4-fluorophenyl)-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E898-0077
5-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(4-fluorophenyl)-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-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

E898-0077

Molecular Formula

C25H22FN5O5 (C25 H22 FN5 O5)

Compound Name

5-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(4-fluorophenyl)-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one

IUPAC name

5-(2-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3-(4-fluorophenyl)-4H5H-[12]oxazolo[54-d]pyrimidin-4-one

SMILES

O=C(CN(C=Nc1c2c(-c(cc3)ccc3F)no1)C2=O)N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C25H22FN5O5/c26-18-4-2-17(3-5-18)23-22-24(36-28-23)27-14-31(25(22)33)13-21(32)30-9-7-29(8-10-30)12-16-1-6-19-20(11-16)35-15-34-19/h1-6,11,14H,7-10,12-13,15H2

InChI Key

BMHGYIFLHWCSRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14926399

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.494

Distribution Coefficient, logD

1.302

Water Solubility, LogSw

-2.05

Polar Surface Area

84.750

Acid Dissociation Constant (pKa)

25.24

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

E898-0077 in Drug Discovery

Included in Screening Libraries

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

Protein Kinases Inhibitors Library (36801 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E898-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E898-0077?
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What is the minimum amount of E898-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E898-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E898-0077
  • 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 E898-0077 available by request