E596-0116 Screening compound: 1-{4-[4-(4-acetylphenyl)piperazino]-4-oxobutyl}-4-methylthieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
Chemical Structure Depiction of ChemDiv screening compound E596-0116
1-{4-[4-(4-acetylphenyl)piperazino]-4-oxobutyl}-4-methylthieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
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
E596-0116
Molecular Formula
C24H26N6O3S (C24 H26 N6 O3 S)
Compound Name
1-{4-[4-(4-acetylphenyl)piperazino]-4-oxobutyl}-4-methylthieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
IUPAC name
12-{4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl}-8-methyl-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-7-one
SMILES
CC(c(cc1)ccc1N(CC1)CCN1C(CCCc(n1-c2c3scc2)nnc1N(C)C3=O)=O)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
478.58
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
9
Partition Coefficient, logP
1.445
Distribution Coefficient, logD
1.445
Water Solubility, LogSw
-2.18
Polar Surface Area
74.241
Acid Dissociation Constant (pKa)
21.69
Base Dissociation Constant (pKb)
6.08
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
37.50
E596-0116 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Allosteric Kinases Inhibitors Library (23117 compounds)
Antiviral Library (67538 compounds)
Included in 1.7M Stock Database
- Cancer
- Female
- Congenital
- Skin
- Antiviral
- Infections
- Immune system
- Kinases
References: we are preparing a list of scientific research reports with E596-0116 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)