S376-3396 Screening compound: 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

S376-3396 Screening compound: 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
S376-3396 Screening compound: 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S376-3396
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

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

S376-3396

Molecular Formula

C22H24FN5O4 (C22 H24 FN5 O4)

Compound Name

2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

IUPAC name

2-[4-(5-ethyl-124-oxadiazol-3-yl)-13-dioxo-1H2H3H5H6H7H8H9H-pyrimido[16-a]azepin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

SMILES

CCc1nc(C(C(N2CC(NCc(cc3)ccc3F)=O)=O)=C(CCCCC3)N3C2=O)no1

InChI

InChI=1S/C22H24FN5O4/c1-2-18-25-20(26-32-18)19-16-6-4-3-5-11-27(16)22(31)28(21(19)30)13-17(29)24-12-14-7-9-15(23)10-8-14/h7-10H,2-6,11-13H2,1H3,(H,24,29)

InChI Key

CSJSWCXVVLCESC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29003901

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.627

Distribution Coefficient, logD

2.627

Water Solubility, LogSw

-2.82

Polar Surface Area

88.793

Acid Dissociation Constant (pKa)

13.26

Base Dissociation Constant (pKb)

-2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

S376-3396 in Drug Discovery

Included in Screening Libraries

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

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

References: we are preparing a list of scientific research reports with S376-3396 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S376-3396?
Check Price and Availability of S376-3396, 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 S376-3396 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S376-3396
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S376-3396
  • 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 S376-3396 available by request