D398-0878 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole

D398-0878 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
D398-0878 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0878
5-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole

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

D398-0878

Molecular Formula

C21H17FN2O4 (C21 H17 FN2 O4)

Compound Name

5-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole

IUPAC name

5-(2H-13-benzodioxol-5-yl)-3-[2-(2-fluorophenyl)pyrrolidine-1-carbonyl]-12-oxazole

SMILES

O=C(c1noc(-c(cc2)cc3c2OCO3)c1)N(CCC1)C1c(cccc1)c1F

InChI

InChI=1S/C21H17FN2O4/c22-15-5-2-1-4-14(15)17-6-3-9-24(17)21(25)16-11-19(28-23-16)13-7-8-18-20(10-13)27-12-26-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12H2/t17-/m0/s1

InChI Key

YKGMJTLOKDVHSJ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD10702212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.056

Distribution Coefficient, logD

4.056

Water Solubility, LogSw

-4.24

Polar Surface Area

55.326

Acid Dissociation Constant (pKa)

24.12

Base Dissociation Constant (pKb)

-8.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

D398-0878 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D398-0878 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0878?
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What is the minimum amount of D398-0878 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0878
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0878
  • 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 D398-0878 available by request