G566-1021 Screening compound: 3-{5-[({2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-a]pyrimidin-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

G566-1021 Screening compound: 3-{5-[({2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-a]pyrimidin-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea
G566-1021 Screening compound: 3-{5-[({2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-a]pyrimidin-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound G566-1021
3-{5-[({2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-a]pyrimidin-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

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

G566-1021

Molecular Formula

C18H13F3N6O3S2 (C18 H13 F3 N6 O3 S2)

Compound Name

3-{5-[({2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-a]pyrimidin-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

IUPAC name

3-{5-[({2-methyl-7-oxo-7H-[12]oxazolo[23-a]pyrimidin-5-yl}methyl)sulfanyl]-134-thiadiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

SMILES

CC(ON12)=CC2=NC(CSc2nnc(NC(Nc3cc(C(F)(F)F)ccc3)=O)s2)=CC1=O

InChI

InChI=1S/C18H13F3N6O3S2/c1-9-5-13-22-12(7-14(28)27(13)30-9)8-31-17-26-25-16(32-17)24-15(29)23-11-4-2-3-10(6-11)18(19,20)21/h2-7H,8H2,1H3,(H2,23,24,25,29)

InChI Key

XUNTXYRNIGPIEI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27144313

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.090

Distribution Coefficient, logD

4.090

Water Solubility, LogSw

-4.25

Polar Surface Area

93.639

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

-2.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

G566-1021 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with G566-1021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G566-1021?
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What is the minimum amount of G566-1021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G566-1021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G566-1021
  • 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 G566-1021 available by request