C998-0474 Screening compound: 2-{4-ethoxy[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

C998-0474 Screening compound: 2-{4-ethoxy[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
C998-0474 Screening compound: 2-{4-ethoxy[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C998-0474
2-{4-ethoxy[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

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

C998-0474

Molecular Formula

C23H24N4O4S2 (C23 H24 N4 O4 S2)

Compound Name

2-{4-ethoxy[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]anilino}-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

IUPAC name

2-[(4-ethoxyphenyl)({6-methyl-4-oxo-4H-pyrido[12-a]pyrimidin-2-yl}methyl)amino]-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazole-55-dione

SMILES

CCOc(cc1)ccc1N(CC(N=C1N2C(C)=CC=C1)=CC2=O)C1=NC(CS(C2)(=O)=O)C2S1

InChI

InChI=1S/C23H24N4O4S2/c1-3-31-18-9-7-17(8-10-18)26(23-25-19-13-33(29,30)14-20(19)32-23)12-16-11-22(28)27-15(2)5-4-6-21(27)24-16/h4-11,19-20H,3,12-14H2,1-2H3

InChI Key

OCJXJCXVKNNGKY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08158446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.406

Distribution Coefficient, logD

2.406

Water Solubility, LogSw

-2.64

Polar Surface Area

72.790

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

2.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.80

C998-0474 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C998-0474 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C998-0474?
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What is the minimum amount of C998-0474 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C998-0474
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-0474
  • 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 C998-0474 available by request