S858-5877 Screening compound: (5-{5-[(1H-imidazol-1-yl)methyl]furan-2-carbonyl}-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol

S858-5877 Screening compound: (5-{5-[(1H-imidazol-1-yl)methyl]furan-2-carbonyl}-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol
S858-5877 Screening compound: (5-{5-[(1H-imidazol-1-yl)methyl]furan-2-carbonyl}-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-5877
(5-{5-[(1H-imidazol-1-yl)methyl]furan-2-carbonyl}-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol

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

S858-5877

Molecular Formula

C18H24N4O5S (C18 H24 N4 O5 S)

Compound Name

(5-{5-[(1H-imidazol-1-yl)methyl]furan-2-carbonyl}-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol

IUPAC name

[(3aS7aR)-5-{5-[(1H-imidazol-1-yl)methyl]furan-2-carbonyl}-2-methanesulfonyl-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

CS(N(C1)C[C@@](CO)(C2)[C@H]1CCN2C(c1ccc(Cn2cncc2)o1)=O)(=O)=O

InChI

InChI=1S/C18H24N4O5S/c1-28(25,26)22-8-14-4-6-21(10-18(14,11-22)12-23)17(24)16-3-2-15(27-16)9-20-7-5-19-13-20/h2-3,5,7,13-14,23H,4,6,8-12H2,1H3/t14-,18-/m1/s1

InChI Key

GGADNIDRBUHZRY-RDTXWAMCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.270

Distribution Coefficient, logD

-0.292

Water Solubility, LogSw

-1.49

Polar Surface Area

85.764

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

6.12

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S858-5877 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S858-5877 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-5877?
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What is the minimum amount of S858-5877 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-5877
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-5877
  • 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 S858-5877 available by request