S398-2303 Screening compound: 1-(2-methoxyethyl)-2,5-dimethyl-3-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyrrole

S398-2303 Screening compound: 1-(2-methoxyethyl)-2,5-dimethyl-3-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyrrole
S398-2303 Screening compound: 1-(2-methoxyethyl)-2,5-dimethyl-3-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyrrole alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-2303
1-(2-methoxyethyl)-2,5-dimethyl-3-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyrrole

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

S398-2303

Molecular Formula

C21H29N5O3 (C21 H29 N5 O3)

Compound Name

1-(2-methoxyethyl)-2,5-dimethyl-3-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyrrole

IUPAC name

1-(2-methoxyethyl)-25-dimethyl-3-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H4H5H6H-pyrrolo[34-c]pyrazole-5-carbonyl]-1H-pyrrole

SMILES

Cc1cc(C(N(C2)Cc3c2c(C(N2CCCC2)=O)nn3C)=O)c(C)n1CCOC

InChI

InChI=1S/C21H29N5O3/c1-14-11-16(15(2)26(14)9-10-29-4)20(27)25-12-17-18(13-25)23(3)22-19(17)21(28)24-7-5-6-8-24/h11H,5-10,12-13H2,1-4H3

InChI Key

VCZKPEVZUVKKEI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31953251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.639

Distribution Coefficient, logD

0.639

Water Solubility, LogSw

-1.27

Polar Surface Area

59.394

Acid Dissociation Constant (pKa)

19.82

Base Dissociation Constant (pKb)

-1.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.14

S398-2303 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 S398-2303 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-2303?
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What is the minimum amount of S398-2303 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-2303
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-2303
  • 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 S398-2303 available by request