S431-1045 Screening compound: N-cyclopropyl-9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine

S431-1045 Screening compound: N-cyclopropyl-9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine
S431-1045 Screening compound: N-cyclopropyl-9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S431-1045
N-cyclopropyl-9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine

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

S431-1045

Molecular Formula

C25H33FN4O2 (C25 H33 FN4 O2)

Compound Name

N-cyclopropyl-9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine

IUPAC name

N-cyclopropyl-9-(13-dimethyl-1H-pyrazole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine

SMILES

Cc1nn(C)c(C(N(CC2)CCC2(C2)OCCC2N(Cc(cc2)ccc2F)C2CC2)=O)c1

InChI

InChI=1S/C25H33FN4O2/c1-18-15-23(28(2)27-18)24(31)29-12-10-25(11-13-29)16-22(9-14-32-25)30(21-7-8-21)17-19-3-5-20(26)6-4-19/h3-6,15,21-22H,7-14,16-17H2,1-2H3/t22-/m0/s1

InChI Key

YPRGGPMVGRWTMY-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29009688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.806

Distribution Coefficient, logD

2.752

Water Solubility, LogSw

-2.97

Polar Surface Area

38.771

Acid Dissociation Constant (pKa)

26.73

Base Dissociation Constant (pKb)

6.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

S431-1045 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S431-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S431-1045?
Check Price and Availability of S431-1045, 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 S431-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S431-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S431-1045
  • 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 S431-1045 available by request