S839-0109 Screening compound: 3-{2-[(3-carboxyphenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl}benzoic acid

S839-0109 Screening compound: 3-{2-[(3-carboxyphenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl}benzoic acid
S839-0109 Screening compound: 3-{2-[(3-carboxyphenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0109
3-{2-[(3-carboxyphenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl}benzoic acid

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

S839-0109

Molecular Formula

C26H26N4O6 (C26 H26 N4 O6)

Compound Name

3-{2-[(3-carboxyphenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl}benzoic acid

IUPAC name

3-[(3aR7aR)-2-[(3-carboxyphenyl)methyl]-3a-(3-methyl-124-oxadiazol-5-yl)-octahydro-1H-pyrrolo[34-c]pyridine-5-carbonyl]benzoic acid

SMILES

Cc1noc([C@@](CN(Cc2cc(C(O)=O)ccc2)C2)(C3)[C@@H]2CCN3C(c2cccc(C(O)=O)c2)=O)n1

InChI

InChI=1S/C26H26N4O6/c1-16-27-25(36-28-16)26-14-29(12-17-4-2-6-19(10-17)23(32)33)13-21(26)8-9-30(15-26)22(31)18-5-3-7-20(11-18)24(34)35/h2-7,10-11,21H,8-9,12-15H2,1H3,(H,32,33)(H,34,35)/t21-,26-/m0/s1

InChI Key

ULUWZOCWLRDFKX-LVXARBLLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.52

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.598

Distribution Coefficient, logD

2.598

Water Solubility, LogSw

-2.41

Polar Surface Area

108.621

Acid Dissociation Constant (pKa)

3.64

Base Dissociation Constant (pKb)

9.90

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.62

S839-0109 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)

Alpha-Helix Mimetics Library (25899 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 S839-0109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0109?
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What is the minimum amount of S839-0109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0109
  • 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 S839-0109 available by request