8014-9080 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

8014-9080 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide
8014-9080 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9080
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-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

8014-9080

Molecular Formula

C26H28FN5O5S (C26 H28 FN5 O5 S)

Compound Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-2-({7-[(2-fluorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide

SMILES

CN(c1c(C(N2C)=O)n(Cc(cccc3)c3F)c(SCC(NCCc(cc3)cc(OC)c3OC)=O)n1)C2=O

InChI

InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33)

InChI Key

FWSVZRJCNNFMSR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

541.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.112

Distribution Coefficient, logD

3.112

Water Solubility, LogSw

-3.39

Polar Surface Area

82.588

Acid Dissociation Constant (pKa)

14.69

Base Dissociation Constant (pKb)

1.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

8014-9080 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8014-9080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-9080?
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What is the minimum amount of 8014-9080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-9080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9080
  • 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 8014-9080 available by request