S836-5193 Screening compound: (3S,4S)-N~3~-cyclopropyl-4-(hydroxymethyl)-1-[3-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrole-3-carboxamide

S836-5193 Screening compound: (3S,4S)-N~3~-cyclopropyl-4-(hydroxymethyl)-1-[3-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrole-3-carboxamide
S836-5193 Screening compound: (3S,4S)-N~3~-cyclopropyl-4-(hydroxymethyl)-1-[3-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S836-5193
(3S,4S)-N~3~-cyclopropyl-4-(hydroxymethyl)-1-[3-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrole-3-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

S836-5193

Molecular Formula

C17H21F3N2O3 (C17 H21 F3 N2 O3)

Compound Name

(3S,4S)-N~3~-cyclopropyl-4-(hydroxymethyl)-1-[3-(trifluoromethoxy)benzyl]tetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

(3S4S)-N-cyclopropyl-4-(hydroxymethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxamide

SMILES

OC[C@@H](CN(Cc1cccc(OC(F)(F)F)c1)C1)[C@H]1C(NC1CC1)=O

InChI

InChI=1S/C17H21F3N2O3/c18-17(19,20)25-14-3-1-2-11(6-14)7-22-8-12(10-23)15(9-22)16(24)21-13-4-5-13/h1-3,6,12-13,15,23H,4-5,7-10H2,(H,21,24)/t12-,15+/m0/s1

InChI Key

CCLBRGVPUXZVCE-SWLSCSKDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.196

Distribution Coefficient, logD

-2.212

Water Solubility, LogSw

-2.82

Polar Surface Area

51.725

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

11.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.82

S836-5193 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S836-5193 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S836-5193?
Check Price and Availability of S836-5193, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S836-5193 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S836-5193
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S836-5193
  • 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 S836-5193 available by request