S376-3189 Screening compound: 4-{[4-(5-methyl-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

S376-3189 Screening compound: 4-{[4-(5-methyl-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
S376-3189 Screening compound: 4-{[4-(5-methyl-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 S376-3189
4-{[4-(5-methyl-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

S376-3189

Molecular Formula

C20H19N5O3 (C20 H19 N5 O3)

Compound Name

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

SMILES

Cc1nc(C(C(N2Cc(cc3)ccc3C#N)=O)=C(CCCCC3)N3C2=O)no1

InChI

InChI=1S/C20H19N5O3/c1-13-22-18(23-28-13)17-16-5-3-2-4-10-24(16)20(27)25(19(17)26)12-15-8-6-14(11-21)7-9-15/h6-9H,2-5,10,12H2,1H3

InChI Key

OJBXDESYKGAWCO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28506423

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.618

Distribution Coefficient, logD

2.618

Water Solubility, LogSw

-2.78

Polar Surface Area

80.940

Acid Dissociation Constant (pKa)

27.95

Base Dissociation Constant (pKb)

-6.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

S376-3189 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S376-3189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S376-3189?
Check Price and Availability of S376-3189, 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 S376-3189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S376-3189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S376-3189
  • 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 S376-3189 available by request