S839-0147 Screening compound: 3-[5-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-2-carbonyl]benzoic acid

S839-0147 Screening compound: 3-[5-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-2-carbonyl]benzoic acid
S839-0147 Screening compound: 3-[5-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-2-carbonyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S839-0147
3-[5-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-octahydro-1H-pyrrolo[3,4-c]pyridine-2-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

S839-0147

Molecular Formula

C25H26N4O4 (C25 H26 N4 O4)

Compound Name

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

IUPAC name

3-[(3aS7aR)-5-benzyl-3a-(3-methyl-124-oxadiazol-5-yl)-octahydro-1H-pyrrolo[34-c]pyridine-2-carbonyl]benzoic acid

SMILES

Cc1noc([C@]2(CN(C3)C(c4cccc(C(O)=O)c4)=O)[C@@H]3CCN(Cc3ccccc3)C2)n1

InChI

InChI=1S/C25H26N4O4/c1-17-26-24(33-27-17)25-15-28(13-18-6-3-2-4-7-18)11-10-21(25)14-29(16-25)22(30)19-8-5-9-20(12-19)23(31)32/h2-9,12,21H,10-11,13-16H2,1H3,(H,31,32)/t21-,25+/m0/s1

InChI Key

DKFVUEJHHXZRSB-SQJMNOBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.761

Distribution Coefficient, logD

2.761

Water Solubility, LogSw

-2.85

Polar Surface Area

80.212

Acid Dissociation Constant (pKa)

3.64

Base Dissociation Constant (pKb)

8.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.00

S839-0147 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S839-0147 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S839-0147?
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What is the minimum amount of S839-0147 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S839-0147
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S839-0147
  • 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 S839-0147 available by request