S376-3377 Screening compound: 4-{[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]methyl}benzonitrile

S376-3377 Screening compound: 4-{[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]methyl}benzonitrile
S376-3377 Screening compound: 4-{[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]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S376-3377
4-{[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]methyl}benzonitrile

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

S376-3377

Molecular Formula

C21H21N5O3 (C21 H21 N5 O3)

Compound Name

4-{[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]methyl}benzonitrile

IUPAC name

4-{[4-(5-ethyl-124-oxadiazol-3-yl)-13-dioxo-1H2H3H5H6H7H8H9H-pyrimido[16-a]azepin-2-yl]methyl}benzonitrile

SMILES

CCc1nc(C(C(N2Cc(cc3)ccc3C#N)=O)=C(CCCCC3)N3C2=O)no1

InChI

InChI=1S/C21H21N5O3/c1-2-17-23-19(24-29-17)18-16-6-4-3-5-11-25(16)21(28)26(20(18)27)13-15-9-7-14(12-22)8-10-15/h7-10H,2-6,11,13H2,1H3

InChI Key

YUAUEDMQRBDYGR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29003900

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.268

Distribution Coefficient, logD

3.268

Water Solubility, LogSw

-3.12

Polar Surface Area

81.378

Acid Dissociation Constant (pKa)

27.95

Base Dissociation Constant (pKb)

-6.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

S376-3377 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 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:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S376-3377 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S376-3377?
Check Price and Availability of S376-3377, 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 S376-3377 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S376-3377
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S376-3377
  • 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 S376-3377 available by request