S964-0163 Screening compound: (3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-N-(3-methoxyphenyl)tetrahydro-1H-pyrrole-3-carboxamide

S964-0163 Screening compound: (3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-N-(3-methoxyphenyl)tetrahydro-1H-pyrrole-3-carboxamide
S964-0163 Screening compound: (3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-N-(3-methoxyphenyl)tetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S964-0163
(3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-N-(3-methoxyphenyl)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

S964-0163

Molecular Formula

C22H22F3N3O3 (C22 H22 F3 N3 O3)

Compound Name

(3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-N-(3-methoxyphenyl)tetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

(3R4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-N-(3-methoxyphenyl)pyrrolidine-3-carboxamide

SMILES

COC[C@@H](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)[C@H]1C(Nc1cc(OC)ccc1)=O

InChI

InChI=1S/C22H22F3N3O3/c1-30-13-15-11-28(17-7-6-14(10-26)20(9-17)22(23,24)25)12-19(15)21(29)27-16-4-3-5-18(8-16)31-2/h3-9,15,19H,11-13H2,1-2H3,(H,27,29)/t15-,19+/m0/s1

InChI Key

ZTSQAVGOANKKRD-HNAYVOBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.562

Distribution Coefficient, logD

3.562

Water Solubility, LogSw

-3.87

Polar Surface Area

60.039

Acid Dissociation Constant (pKa)

10.56

Base Dissociation Constant (pKb)

1.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.36

S964-0163 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S964-0163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S964-0163?
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What is the minimum amount of S964-0163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S964-0163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S964-0163
  • 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 S964-0163 available by request