S376-3461 Screening compound: 2-[(2,4-difluorophenyl)methyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-1,3-dione

S376-3461 Screening compound: 2-[(2,4-difluorophenyl)methyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-1,3-dione
S376-3461 Screening compound: 2-[(2,4-difluorophenyl)methyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S376-3461
2-[(2,4-difluorophenyl)methyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-1,3-dione

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

S376-3461

Molecular Formula

C20H20F2N4O3 (C20 H20 F2 N4 O3)

Compound Name

2-[(2,4-difluorophenyl)methyl]-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-1,3-dione

IUPAC name

2-[(24-difluorophenyl)methyl]-4-(5-ethyl-124-oxadiazol-3-yl)-1H2H3H5H6H7H8H9H-pyrimido[16-a]azepine-13-dione

SMILES

CCc1nc(C(C(N2Cc(ccc(F)c3)c3F)=O)=C(CCCCC3)N3C2=O)no1

InChI

InChI=1S/C20H20F2N4O3/c1-2-16-23-18(24-29-16)17-15-6-4-3-5-9-25(15)20(28)26(19(17)27)11-12-7-8-13(21)10-14(12)22/h7-8,10H,2-6,9,11H2,1H3

InChI Key

GXAJQUCXZKWHPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28805899

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.794

Distribution Coefficient, logD

3.794

Water Solubility, LogSw

-3.70

Polar Surface Area

64.322

Acid Dissociation Constant (pKa)

27.50

Base Dissociation Constant (pKb)

-6.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

S376-3461 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Angiogenesis library (14822 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

MEF2-HDAC (class II) Modulators Library (5147 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S376-3461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S376-3461?
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What is the minimum amount of S376-3461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S376-3461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S376-3461
  • 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 S376-3461 available by request