S596-0915 Screening compound: (2S,4R)-N~2~-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-1-[1-(3-methoxybenzoyl)-4-piperidyl]tetrahydro-1H-pyrrole-2-carboxamide

S596-0915 Screening compound: (2S,4R)-N~2~-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-1-[1-(3-methoxybenzoyl)-4-piperidyl]tetrahydro-1H-pyrrole-2-carboxamide
S596-0915 Screening compound: (2S,4R)-N~2~-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-1-[1-(3-methoxybenzoyl)-4-piperidyl]tetrahydro-1H-pyrrole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S596-0915
(2S,4R)-N~2~-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-1-[1-(3-methoxybenzoyl)-4-piperidyl]tetrahydro-1H-pyrrole-2-carboxamide

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

S596-0915

Molecular Formula

C26H37N5O4 (C26 H37 N5 O4)

Compound Name

(2S,4R)-N~2~-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-1-[1-(3-methoxybenzoyl)-4-piperidyl]tetrahydro-1H-pyrrole-2-carboxamide

IUPAC name

(2S4R)-N-[(1-ethyl-35-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-1-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide

SMILES

CCn1nc(C)c(CNC([C@H](C[C@H](C2)O)N2C(CC2)CCN2C(c2cc(OC)ccc2)=O)=O)c1C

InChI

InChI=1S/C26H37N5O4/c1-5-31-18(3)23(17(2)28-31)15-27-25(33)24-14-21(32)16-30(24)20-9-11-29(12-10-20)26(34)19-7-6-8-22(13-19)35-4/h6-8,13,20-21,24,32H,5,9-12,14-16H2,1-4H3,(H,27,33)/t21-,24-/m0/s1

InChI Key

QKJPVROFDLPQJE-URXFXBBRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.238

Distribution Coefficient, logD

1.135

Water Solubility, LogSw

-2.18

Polar Surface Area

81.931

Acid Dissociation Constant (pKa)

13.12

Base Dissociation Constant (pKb)

6.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.69

S596-0915 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 S596-0915 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S596-0915?
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What is the minimum amount of S596-0915 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S596-0915
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S596-0915
  • 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 S596-0915 available by request