S954-5130 Screening compound: 4-{(3S,4S)-4-(aminocarbonyl)-1-[4-cyano-3-(trifluoromethyl)phenyl]tetrahydro-1H-pyrrol-3-yl}-N-(3-methoxypropyl)tetrahydro-1(2H)-pyridinecarboxamide

S954-5130 Screening compound: 4-{(3S,4S)-4-(aminocarbonyl)-1-[4-cyano-3-(trifluoromethyl)phenyl]tetrahydro-1H-pyrrol-3-yl}-N-(3-methoxypropyl)tetrahydro-1(2H)-pyridinecarboxamide
S954-5130 Screening compound: 4-{(3S,4S)-4-(aminocarbonyl)-1-[4-cyano-3-(trifluoromethyl)phenyl]tetrahydro-1H-pyrrol-3-yl}-N-(3-methoxypropyl)tetrahydro-1(2H)-pyridinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S954-5130
4-{(3S,4S)-4-(aminocarbonyl)-1-[4-cyano-3-(trifluoromethyl)phenyl]tetrahydro-1H-pyrrol-3-yl}-N-(3-methoxypropyl)tetrahydro-1(2H)-pyridinecarboxamide

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

S954-5130

Molecular Formula

C23H30F3N5O3 (C23 H30 F3 N5 O3)

Compound Name

4-{(3S,4S)-4-(aminocarbonyl)-1-[4-cyano-3-(trifluoromethyl)phenyl]tetrahydro-1H-pyrrol-3-yl}-N-(3-methoxypropyl)tetrahydro-1(2H)-pyridinecarboxamide

IUPAC name

4-[(3S4S)-4-carbamoyl-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-(3-methoxypropyl)piperidine-1-carboxamide

SMILES

COCCCNC(N(CC1)CCC1[C@@H](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)[C@H]1C(N)=O)=O

InChI

InChI=1S/C23H30F3N5O3/c1-34-10-2-7-29-22(33)30-8-5-15(6-9-30)18-13-31(14-19(18)21(28)32)17-4-3-16(12-27)20(11-17)23(24,25)26/h3-4,11,15,18-19H,2,5-10,13-14H2,1H3,(H2,28,32)(H,29,33)/t18-,19+/m0/s1

InChI Key

GEWOBNXQTVHQRO-RBUKOAKNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.971

Distribution Coefficient, logD

1.971

Water Solubility, LogSw

-2.89

Polar Surface Area

90.014

Acid Dissociation Constant (pKa)

14.38

Base Dissociation Constant (pKb)

2.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.87

S954-5130 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)

Peptidomimetic Library (37031 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
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S954-5130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S954-5130?
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What is the minimum amount of S954-5130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S954-5130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S954-5130
  • 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 S954-5130 available by request