E596-1095 Screening compound: N~1~-(4-bromo-3-methylphenyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

E596-1095 Screening compound: N~1~-(4-bromo-3-methylphenyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
E596-1095 Screening compound: N~1~-(4-bromo-3-methylphenyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E596-1095
N~1~-(4-bromo-3-methylphenyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

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

E596-1095

Molecular Formula

C21H22BrN5O2S (C21 H22 BrN5 O2 S)

Compound Name

N~1~-(4-bromo-3-methylphenyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

IUPAC name

N-(4-bromo-3-methylphenyl)-4-{7-oxo-8-propyl-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-12-yl}butanamide

SMILES

CCCN(c1nnc(CCCC(Nc(cc2)cc(C)c2Br)=O)n1-c1c2scc1)C2=O

InChI

InChI=1S/C21H22BrN5O2S/c1-3-10-26-20(29)19-16(9-11-30-19)27-17(24-25-21(26)27)5-4-6-18(28)23-14-7-8-15(22)13(2)12-14/h7-9,11-12H,3-6,10H2,1-2H3,(H,23,28)

InChI Key

ZYVWFOBGYDNBIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07655240

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.942

Distribution Coefficient, logD

3.942

Water Solubility, LogSw

-3.95

Polar Surface Area

64.124

Acid Dissociation Constant (pKa)

10.91

Base Dissociation Constant (pKb)

-0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E596-1095 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E596-1095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E596-1095?
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What is the minimum amount of E596-1095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E596-1095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E596-1095
  • 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 E596-1095 available by request