S398-0584 Screening compound: 1-methyl-2-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyrrole

S398-0584 Screening compound: 1-methyl-2-[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1H-pyrrole
S398-0584 Screening compound: 1-methyl-2-[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 S398-0584
1-methyl-2-[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

S398-0584

Molecular Formula

C17H21N5O2 (C17 H21 N5 O2)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(C(N(C2)Cc3c2c(C(N2CCCC2)=O)nn3C)=O)ccc1

InChI

InChI=1S/C17H21N5O2/c1-19-7-5-6-13(19)16(23)22-10-12-14(11-22)20(2)18-15(12)17(24)21-8-3-4-9-21/h5-7H,3-4,8-11H2,1-2H3

InChI Key

NXBRDBMYQMFDGH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31954165

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.065

Distribution Coefficient, logD

1.065

Water Solubility, LogSw

-1.78

Polar Surface Area

51.297

Acid Dissociation Constant (pKa)

20.71

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.06

S398-0584 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S398-0584 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-0584?
Check Price and Availability of S398-0584, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S398-0584 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-0584
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-0584
  • 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 S398-0584 available by request