8602-0045 Screening compound: N-(4-{[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl}phenyl)acetamide

8602-0045 Screening compound: N-(4-{[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl}phenyl)acetamide
8602-0045 Screening compound: N-(4-{[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl}phenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0045
N-(4-{[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl}phenyl)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

8602-0045

Molecular Formula

C23H20F3N5O6S (C23 H20 F3 N5 O6 S)

Compound Name

N-(4-{[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl}phenyl)acetamide

IUPAC name

N-(4-{[246-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl]sulfamoyl}phenyl)acetamide

SMILES

CC(Nc(cc1)ccc1S(NC(C(F)(F)F)(C(C(N1)=O)=C(N2)N(CCc3ccccc3)C1=O)C2=O)(=O)=O)=O

InChI

InChI=1S/C23H20F3N5O6S/c1-13(32)27-15-7-9-16(10-8-15)38(36,37)30-22(23(24,25)26)17-18(28-20(22)34)31(21(35)29-19(17)33)12-11-14-5-3-2-4-6-14/h2-10,30H,11-12H2,1H3,(H,27,32)(H,28,34)(H,29,33,35)/t22-/m0/s1

InChI Key

BXDRWSPIFYOJCJ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD06002008

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.5

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.824

Distribution Coefficient, logD

-1.770

Water Solubility, LogSw

-2.57

Polar Surface Area

131.012

Acid Dissociation Constant (pKa)

3.81

Base Dissociation Constant (pKb)

-1.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.70

8602-0045 in Drug Discovery

Included in Screening Libraries

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 8602-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0045?
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What is the minimum amount of 8602-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0045
  • 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 8602-0045 available by request