S398-2357 Screening compound: {5-[(3-methoxyphenyl)sulfonyl]-1-methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}(4-methyl-1,4-diazepan-1-yl)methanone

S398-2357 Screening compound: {5-[(3-methoxyphenyl)sulfonyl]-1-methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}(4-methyl-1,4-diazepan-1-yl)methanone
S398-2357 Screening compound: {5-[(3-methoxyphenyl)sulfonyl]-1-methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}(4-methyl-1,4-diazepan-1-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-2357
{5-[(3-methoxyphenyl)sulfonyl]-1-methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}(4-methyl-1,4-diazepan-1-yl)methanone

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

S398-2357

Molecular Formula

C20H27N5O4S (C20 H27 N5 O4 S)

Compound Name

{5-[(3-methoxyphenyl)sulfonyl]-1-methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}(4-methyl-1,4-diazepan-1-yl)methanone

IUPAC name

1-[5-(3-methoxybenzenesulfonyl)-1-methyl-1H4H5H6H-pyrrolo[34-c]pyrazole-3-carbonyl]-4-methyl-14-diazepane

SMILES

Cn1nc(C(N2CCN(C)CCC2)=O)c(C2)c1CN2S(c1cc(OC)ccc1)(=O)=O

InChI

InChI=1S/C20H27N5O4S/c1-22-8-5-9-24(11-10-22)20(26)19-17-13-25(14-18(17)23(2)21-19)30(27,28)16-7-4-6-15(12-16)29-3/h4,6-7,12H,5,8-11,13-14H2,1-3H3

InChI Key

BCJQDZCDNHREIP-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.547

Distribution Coefficient, logD

-0.379

Water Solubility, LogSw

-2.20

Polar Surface Area

74.928

Acid Dissociation Constant (pKa)

18.30

Base Dissociation Constant (pKb)

8.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S398-2357 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 S398-2357 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-2357?
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What is the minimum amount of S398-2357 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-2357
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-2357
  • 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 S398-2357 available by request