E898-1995 Screening compound: 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide

E898-1995 Screening compound: 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide
E898-1995 Screening compound: 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E898-1995
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide

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

E898-1995

Molecular Formula

C24H23ClN4O4S (C24 H23 ClN4 O4 S)

Compound Name

3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide

IUPAC name

3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-4H5H-[12]oxazolo[54-d]pyrimidin-5-yl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide

SMILES

COc(cc1)cc(-c2noc(N=CN3CCC(NCCc(cc4)ccc4SC)=O)c2C3=O)c1Cl

InChI

InChI=1S/C24H23ClN4O4S/c1-32-16-5-8-19(25)18(13-16)22-21-23(33-28-22)27-14-29(24(21)31)12-10-20(30)26-11-9-15-3-6-17(34-2)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,26,30)

InChI Key

HBNAVLIWMBHTCG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14926614

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.99

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.231

Distribution Coefficient, logD

3.231

Water Solubility, LogSw

-4.06

Polar Surface Area

79.537

Acid Dissociation Constant (pKa)

14.04

Base Dissociation Constant (pKb)

3.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

E898-1995 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E898-1995 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E898-1995?
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What is the minimum amount of E898-1995 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E898-1995
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E898-1995
  • 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 E898-1995 available by request