S905-0751 Screening compound: 1-(3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-methylpropan-1-one

S905-0751 Screening compound: 1-(3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-methylpropan-1-one
S905-0751 Screening compound: 1-(3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-methylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S905-0751
1-(3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-methylpropan-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

S905-0751

Molecular Formula

C23H30FN5O3 (C23 H30 FN5 O3)

Compound Name

1-(3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-2-methylpropan-1-one

IUPAC name

1-(3-{1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl}-5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-7-yl)-2-methylpropan-1-one

SMILES

CC(C)C(N1CCn2c(C(CC3)CCN3C(COc(cc3)ccc3F)=O)nnc2CC1)=O

InChI

InChI=1S/C23H30FN5O3/c1-16(2)23(31)28-12-9-20-25-26-22(29(20)14-13-28)17-7-10-27(11-8-17)21(30)15-32-19-5-3-18(24)4-6-19/h3-6,16-17H,7-15H2,1-2H3

InChI Key

DJQVYRSNSPGVFO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31958466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.276

Distribution Coefficient, logD

1.274

Water Solubility, LogSw

-1.76

Polar Surface Area

65.610

Acid Dissociation Constant (pKa)

21.07

Base Dissociation Constant (pKb)

5.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.52

S905-0751 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S905-0751 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S905-0751?
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What is the minimum amount of S905-0751 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S905-0751
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S905-0751
  • 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 S905-0751 available by request