D398-0686 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[2-(1-ethyl-1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]-1,2-oxazole

D398-0686 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[2-(1-ethyl-1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
D398-0686 Screening compound: 5-(2H-1,3-benzodioxol-5-yl)-3-[2-(1-ethyl-1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]-1,2-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0686
5-(2H-1,3-benzodioxol-5-yl)-3-[2-(1-ethyl-1H-pyrazol-5-yl)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

D398-0686

Molecular Formula

C20H20N4O4 (C20 H20 N4 O4)

Compound Name

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

IUPAC name

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

SMILES

CCn1nccc1C(CCC1)N1C(c1noc(-c(cc2)cc3c2OCO3)c1)=O

InChI

InChI=1S/C20H20N4O4/c1-2-24-16(7-8-21-24)15-4-3-9-23(15)20(25)14-11-18(28-22-14)13-5-6-17-19(10-13)27-12-26-17/h5-8,10-11,15H,2-4,9,12H2,1H3/t15-/m0/s1

InChI Key

WINFXZPKFVNKFH-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD10702636

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.505

Distribution Coefficient, logD

2.505

Water Solubility, LogSw

-2.68

Polar Surface Area

68.415

Acid Dissociation Constant (pKa)

24.46

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

D398-0686 in Drug Discovery

Included in Screening Libraries

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D398-0686 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0686?
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What is the minimum amount of D398-0686 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0686
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0686
  • 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 D398-0686 available by request