S626-0391 Screening compound: 2'-(2-methoxyethyl)-1-(tetrahydrofuran-2-ylcarbonyl)-5',6',8',9'-tetrahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-{a}]azepin]-3'(2'{H})-one

S626-0391 Screening compound: 2'-(2-methoxyethyl)-1-(tetrahydrofuran-2-ylcarbonyl)-5',6',8',9'-tetrahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-{a}]azepin]-3'(2'{H})-one
S626-0391 Screening compound: 2'-(2-methoxyethyl)-1-(tetrahydrofuran-2-ylcarbonyl)-5',6',8',9'-tetrahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-{a}]azepin]-3'(2'{H})-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S626-0391
2'-(2-methoxyethyl)-1-(tetrahydrofuran-2-ylcarbonyl)-5',6',8',9'-tetrahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-{a}]azepin]-3'(2'{H})-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

S626-0391

Molecular Formula

C19H30N4O4 (C19 H30 N4 O4)

Compound Name

2'-(2-methoxyethyl)-1-(tetrahydrofuran-2-ylcarbonyl)-5',6',8',9'-tetrahydrospiro[piperidine-4,7'-[1,2,4]triazolo[4,3-{a}]azepin]-3'(2'{H})-one

IUPAC name

2-(2-methoxyethyl)-1'-(oxolane-2-carbonyl)-235689-hexahydrospiro[[124]triazolo[43-a]azepine-74'-piperidin]-3-one

SMILES

COCCN1N=C(CCC(CC2)(CCN2C(C2OCCC2)=O)CC2)N2C1=O

InChI

InChI=1S/C19H30N4O4/c1-26-14-12-23-18(25)22-11-8-19(5-4-16(22)20-23)6-9-21(10-7-19)17(24)15-3-2-13-27-15/h15H,2-14H2,1H3/t15-/m0/s1

InChI Key

PPVXJOMWAYYOFU-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD31963079

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.450

Distribution Coefficient, logD

0.450

Water Solubility, LogSw

-0.36

Polar Surface Area

66.897

Acid Dissociation Constant (pKa)

20.94

Base Dissociation Constant (pKb)

-4.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

84.21

S626-0391 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S626-0391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S626-0391?
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What is the minimum amount of S626-0391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S626-0391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S626-0391
  • 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 S626-0391 available by request