C301-9149 Screening compound: 4-fluoro-N-{4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}benzene-1-sulfonamide

C301-9149 Screening compound: 4-fluoro-N-{4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}benzene-1-sulfonamide
C301-9149 Screening compound: 4-fluoro-N-{4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-9149
4-fluoro-N-{4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}benzene-1-sulfonamide

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

C301-9149

Molecular Formula

C20H18FN5O4S2 (C20 H18 FN5 O4 S2)

Compound Name

4-fluoro-N-{4-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}benzene-1-sulfonamide

IUPAC name

4-fluoro-N-{4-[(137-trimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl)sulfanyl]phenyl}benzene-1-sulfonamide

SMILES

Cn1c(Sc(cc2)ccc2NS(c(cc2)ccc2F)(=O)=O)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C20H18FN5O4S2/c1-24-16-17(25(2)20(28)26(3)18(16)27)22-19(24)31-14-8-6-13(7-9-14)23-32(29,30)15-10-4-12(21)5-11-15/h4-11,23H,1-3H3

InChI Key

KHYUFEXBARRCRC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14745815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.443

Distribution Coefficient, logD

3.383

Water Solubility, LogSw

-3.89

Polar Surface Area

84.746

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

C301-9149 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C301-9149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-9149?
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What is the minimum amount of C301-9149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-9149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-9149
  • 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 C301-9149 available by request