S976-1004 Screening compound: 4-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-fluoropiperidine-3-carbonyl}morpholine

S976-1004 Screening compound: 4-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-fluoropiperidine-3-carbonyl}morpholine
S976-1004 Screening compound: 4-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-fluoropiperidine-3-carbonyl}morpholine alternative view

Chemical Structure Depiction of ChemDiv screening compound S976-1004
4-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-fluoropiperidine-3-carbonyl}morpholine

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

S976-1004

Molecular Formula

C19H25FN2O4 (C19 H25 FN2 O4)

Compound Name

4-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-fluoropiperidine-3-carbonyl}morpholine

IUPAC name

4-{1-[(23-dihydro-14-benzodioxin-6-yl)methyl]-3-fluoropiperidine-3-carbonyl}morpholine

SMILES

O=C(C1(CN(Cc(cc2)cc3c2OCCO3)CCC1)F)N1CCOCC1

InChI

InChI=1S/C19H25FN2O4/c20-19(18(23)22-6-8-24-9-7-22)4-1-5-21(14-19)13-15-2-3-16-17(12-15)26-11-10-25-16/h2-3,12H,1,4-11,13-14H2/t19-/m0/s1

InChI Key

KYDFQWVFBUBZOL-IBGZPJMESA-N

MDL Number (MFCD)

MFCD32232399

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.521

Distribution Coefficient, logD

0.074

Water Solubility, LogSw

-1.62

Polar Surface Area

44.284

Acid Dissociation Constant (pKa)

26.55

Base Dissociation Constant (pKb)

7.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.16

S976-1004 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

KRAS-Targeted Library (16000 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S976-1004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S976-1004?
Check Price and Availability of S976-1004, 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 S976-1004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S976-1004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S976-1004
  • 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 S976-1004 available by request