K781-5631 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(4-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
Chemical Structure Depiction of ChemDiv screening compound K781-5631
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(4-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
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
K781-5631
Molecular Formula
C22H19N5O5S (C22 H19 N5 O5 S)
Compound Name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[5-(4-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
IUPAC name
N-(23-dihydro-14-benzodioxin-6-yl)-2-{[5-(4-methoxyphenyl)-4-oxo-1H4H5H-pyrazolo[34-d]pyrimidin-6-yl]sulfanyl}acetamide
SMILES
COc(cc1)ccc1N1C(SCC(Nc(cc2)cc3c2OCCO3)=O)=Nc([nH]nc2)c2C1=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
465.49
Hydrogen Bond Acceptors Count
10.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
10
Partition Coefficient, logP
1.561
Distribution Coefficient, logD
1.559
Water Solubility, LogSw
-2.54
Polar Surface Area
95.943
Acid Dissociation Constant (pKa)
9.27
Base Dissociation Constant (pKb)
3.51
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
18.20
K781-5631 in Drug Discovery
Included in Screening Libraries
Allosteric Kinases Inhibitors Library (23117 compounds)
Anticancer Library (62698 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Included in 1.7M Stock Database
- Cancer
- Female
- Congenital
- Skin
- Cancer
- Kinases
References: we are preparing a list of scientific research reports with K781-5631 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)