S376-3105 Screening compound: 2-[(3-bromophenyl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-1,3-dione

S376-3105 Screening compound: 2-[(3-bromophenyl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-1,3-dione
S376-3105 Screening compound: 2-[(3-bromophenyl)methyl]-4-(5-methyl-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 S376-3105
2-[(3-bromophenyl)methyl]-4-(5-methyl-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

S376-3105

Molecular Formula

C19H19BrN4O3 (C19 H19 BrN4 O3)

Compound Name

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

SMILES

Cc1nc(C(C(N2Cc3cccc(Br)c3)=O)=C(CCCCC3)N3C2=O)no1

InChI

InChI=1S/C19H19BrN4O3/c1-12-21-17(22-27-12)16-15-8-3-2-4-9-23(15)19(26)24(18(16)25)11-13-6-5-7-14(20)10-13/h5-7,10H,2-4,8-9,11H2,1H3

InChI Key

ABKIEAKKYNZVNH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29003924

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.674

Distribution Coefficient, logD

3.674

Water Solubility, LogSw

-3.72

Polar Surface Area

63.884

Acid Dissociation Constant (pKa)

27.58

Base Dissociation Constant (pKb)

-6.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

S376-3105 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S376-3105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S376-3105?
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What is the minimum amount of S376-3105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S376-3105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S376-3105
  • 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 S376-3105 available by request