G595-1278 Screening compound: N~3~-[4-(methylsulfanyl)benzyl]-4-oxo-6,7,8,9,10,11-hexahydro-4H-cycloocta[4,5][1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

G595-1278 Screening compound: N~3~-[4-(methylsulfanyl)benzyl]-4-oxo-6,7,8,9,10,11-hexahydro-4H-cycloocta[4,5][1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
G595-1278 Screening compound: N~3~-[4-(methylsulfanyl)benzyl]-4-oxo-6,7,8,9,10,11-hexahydro-4H-cycloocta[4,5][1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G595-1278
N~3~-[4-(methylsulfanyl)benzyl]-4-oxo-6,7,8,9,10,11-hexahydro-4H-cycloocta[4,5][1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

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

G595-1278

Molecular Formula

C21H23N3O2S2 (C21 H23 N3 O2 S2)

Compound Name

N~3~-[4-(methylsulfanyl)benzyl]-4-oxo-6,7,8,9,10,11-hexahydro-4H-cycloocta[4,5][1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

IUPAC name

N-{[4-(methylsulfanyl)phenyl]methyl}-3-oxo-8-thia-26-diazatricyclo[7.6.0.0^{27}]pentadeca-1(9)46-triene-4-carboxamide

SMILES

CSc1ccc(CNC(C2=CN=C3SC(CCCCCC4)=C4N3C2=O)=O)cc1

InChI

InChI=1S/C21H23N3O2S2/c1-27-15-10-8-14(9-11-15)12-22-19(25)16-13-23-21-24(20(16)26)17-6-4-2-3-5-7-18(17)28-21/h8-11,13H,2-7,12H2,1H3,(H,22,25)

InChI Key

GJHSDJAOAYEKMS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27145379

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.593

Distribution Coefficient, logD

3.549

Water Solubility, LogSw

-3.79

Polar Surface Area

50.368

Acid Dissociation Constant (pKa)

8.37

Base Dissociation Constant (pKb)

-3.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

G595-1278 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G595-1278 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G595-1278?
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What is the minimum amount of G595-1278 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G595-1278
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G595-1278
  • 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 G595-1278 available by request