S497-1413 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl}propan-1-one

S497-1413 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl}propan-1-one
S497-1413 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S497-1413
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl}propan-1-one

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

S497-1413

Molecular Formula

C25H25N5O3 (C25 H25 N5 O3)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl}propan-1-one

IUPAC name

3-(35-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(3-phenyl-124-oxadiazol-5-yl)phenoxy]azetidin-1-yl}propan-1-one

SMILES

Cc1cc(C)nn1CCC(N(C1)CC1Oc(cccc1)c1-c1nc(-c2ccccc2)no1)=O

InChI

InChI=1S/C25H25N5O3/c1-17-14-18(2)30(27-17)13-12-23(31)29-15-20(16-29)32-22-11-7-6-10-21(22)25-26-24(28-33-25)19-8-4-3-5-9-19/h3-11,14,20H,12-13,15-16H2,1-2H3

InChI Key

NVIPXFIKZLUTNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31960126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.043

Distribution Coefficient, logD

3.043

Water Solubility, LogSw

-3.37

Polar Surface Area

68.297

Acid Dissociation Constant (pKa)

22.89

Base Dissociation Constant (pKb)

4.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

S497-1413 in Drug Discovery

Included in Screening Libraries

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

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S497-1413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S497-1413?
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What is the minimum amount of S497-1413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S497-1413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S497-1413
  • 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 S497-1413 available by request