S398-0475 Screening compound: 3-(4-methoxyphenyl)-1-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

S398-0475 Screening compound: 3-(4-methoxyphenyl)-1-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
S398-0475 Screening compound: 3-(4-methoxyphenyl)-1-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-0475
3-(4-methoxyphenyl)-1-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-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

S398-0475

Molecular Formula

C21H26N4O3 (C21 H26 N4 O3)

Compound Name

3-(4-methoxyphenyl)-1-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

IUPAC name

3-(4-methoxyphenyl)-1-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H4H5H6H-pyrrolo[34-c]pyrazol-5-yl]propan-1-one

SMILES

Cn1nc(C(N2CCCC2)=O)c(C2)c1CN2C(CCc(cc1)ccc1OC)=O

InChI

InChI=1S/C21H26N4O3/c1-23-18-14-25(19(26)10-7-15-5-8-16(28-2)9-6-15)13-17(18)20(22-23)21(27)24-11-3-4-12-24/h5-6,8-9H,3-4,7,10-14H2,1-2H3

InChI Key

NFBCECXXTDHJSI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31993075

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.608

Distribution Coefficient, logD

1.608

Water Solubility, LogSw

-2.00

Polar Surface Area

55.896

Acid Dissociation Constant (pKa)

21.19

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.62

S398-0475 in Drug Discovery

Included in Screening Libraries

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

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 S398-0475 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-0475?
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What is the minimum amount of S398-0475 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-0475
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-0475
  • 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 S398-0475 available by request