S428-1046 Screening compound: 1-{7-methoxy-1H,4H,5H-benzo[g]indazole-3-carbonyl}-4-{[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

S428-1046 Screening compound: 1-{7-methoxy-1H,4H,5H-benzo[g]indazole-3-carbonyl}-4-{[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
S428-1046 Screening compound: 1-{7-methoxy-1H,4H,5H-benzo[g]indazole-3-carbonyl}-4-{[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S428-1046
1-{7-methoxy-1H,4H,5H-benzo[g]indazole-3-carbonyl}-4-{[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

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

S428-1046

Molecular Formula

C26H31N5O4 (C26 H31 N5 O4)

Compound Name

1-{7-methoxy-1H,4H,5H-benzo[g]indazole-3-carbonyl}-4-{[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

IUPAC name

1-{7-methoxy-1H4H5H-benzo[g]indazole-3-carbonyl}-4-{[3-(oxan-4-yl)-124-oxadiazol-5-yl]methyl}piperidine

SMILES

COc(cc1)cc(CC2)c1-c1c2c(C(N2CCC(Cc3nc(C4CCOCC4)no3)CC2)=O)n[nH]1

InChI

InChI=1S/C26H31N5O4/c1-33-19-3-5-20-18(15-19)2-4-21-23(20)28-29-24(21)26(32)31-10-6-16(7-11-31)14-22-27-25(30-35-22)17-8-12-34-13-9-17/h3,5,15-17H,2,4,6-14H2,1H3,(H,28,29)

InChI Key

MWHBCGLAWSRLKE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31992612

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.279

Distribution Coefficient, logD

4.279

Water Solubility, LogSw

-4.34

Polar Surface Area

87.645

Acid Dissociation Constant (pKa)

6.65

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.85

S428-1046 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S428-1046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S428-1046?
Check Price and Availability of S428-1046, 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 S428-1046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S428-1046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S428-1046
  • 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 S428-1046 available by request