S595-1161 Screening compound: 3',5'-dimethyl-5-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidine-1-carbonyl)-1'-propyl-1H,1'H-3,4'-bipyrazole

S595-1161 Screening compound: 3',5'-dimethyl-5-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidine-1-carbonyl)-1'-propyl-1H,1'H-3,4'-bipyrazole
S595-1161 Screening compound: 3',5'-dimethyl-5-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidine-1-carbonyl)-1'-propyl-1H,1'H-3,4'-bipyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S595-1161
3',5'-dimethyl-5-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidine-1-carbonyl)-1'-propyl-1H,1'H-3,4'-bipyrazole

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

S595-1161

Molecular Formula

C27H33N7O3 (C27 H33 N7 O3)

Compound Name

3',5'-dimethyl-5-(2-{5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}piperidine-1-carbonyl)-1'-propyl-1H,1'H-3,4'-bipyrazole

IUPAC name

3'5'-dimethyl-5-(2-{5-[(4-methylphenoxy)methyl]-124-oxadiazol-3-yl}piperidine-1-carbonyl)-1'-propyl-1H1'H-34'-bipyrazole

SMILES

CCCn1nc(C)c(-c2n[nH]c(C(N(CCCC3)C3c3noc(COc4ccc(C)cc4)n3)=O)c2)c1C

InChI

InChI=1S/C27H33N7O3/c1-5-13-34-19(4)25(18(3)31-34)21-15-22(30-29-21)27(35)33-14-7-6-8-23(33)26-28-24(37-32-26)16-36-20-11-9-17(2)10-12-20/h9-12,15,23H,5-8,13-14,16H2,1-4H3,(H,29,30)/t23-/m0/s1

InChI Key

MADCBDDJSRCPNJ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD31988836

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.116

Distribution Coefficient, logD

4.116

Water Solubility, LogSw

-4.16

Polar Surface Area

92.173

Acid Dissociation Constant (pKa)

9.09

Base Dissociation Constant (pKb)

3.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.44

S595-1161 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with S595-1161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S595-1161?
Check Price and Availability of S595-1161, 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 S595-1161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S595-1161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S595-1161
  • 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 S595-1161 available by request