S398-2703 Screening compound: 4-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}morpholine

S398-2703 Screening compound: 4-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}morpholine
S398-2703 Screening compound: 4-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}morpholine alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-2703
4-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}morpholine

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

S398-2703

Molecular Formula

C18H23N5O5 (C18 H23 N5 O5)

Compound Name

4-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}morpholine

IUPAC name

4-{5-[4-(methoxymethyl)-5-methyl-12-oxazole-3-carbonyl]-1-methyl-1H4H5H6H-pyrrolo[34-c]pyrazole-3-carbonyl}morpholine

SMILES

Cc1c(COC)c(C(N(C2)Cc3c2c(C(N2CCOCC2)=O)nn3C)=O)no1

InChI

InChI=1S/C18H23N5O5/c1-11-13(10-26-3)16(20-28-11)18(25)23-8-12-14(9-23)21(2)19-15(12)17(24)22-4-6-27-7-5-22/h4-10H2,1-3H3

InChI Key

NVCOVGVIXVUZAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31953749

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.797

Distribution Coefficient, logD

-0.797

Water Solubility, LogSw

0.26

Polar Surface Area

87.078

Acid Dissociation Constant (pKa)

20.22

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.56

S398-2703 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S398-2703 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-2703?
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What is the minimum amount of S398-2703 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-2703
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-2703
  • 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 S398-2703 available by request