C243-0452 Screening compound: ethyl 3-(4-isobutoxy-3-methoxyphenyl)-3-{[(9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}propanoate

C243-0452 Screening compound: ethyl 3-(4-isobutoxy-3-methoxyphenyl)-3-{[(9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}propanoate
C243-0452 Screening compound: ethyl 3-(4-isobutoxy-3-methoxyphenyl)-3-{[(9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C243-0452
ethyl 3-(4-isobutoxy-3-methoxyphenyl)-3-{[(9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}propanoate

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

C243-0452

Molecular Formula

C28H31N3O6S (C28 H31 N3 O6 S)

Compound Name

ethyl 3-(4-isobutoxy-3-methoxyphenyl)-3-{[(9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-yl)carbonyl]amino}propanoate

IUPAC name

ethyl 3-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-({10-methyl-2-oxo-6-thia-18-diazatricyclo[7.4.0.0^{37}]trideca-3(7)481012-pentaen-5-yl}formamido)propanoate

SMILES

CCOC(CC(c(cc1)cc(OC)c1OCC(C)C)NC(c1cc(C(N(C=CC=C2C)C2=N2)=O)c2s1)=O)=O

InChI

InChI=1S/C28H31N3O6S/c1-6-36-24(32)14-20(18-9-10-21(22(12-18)35-5)37-15-16(2)3)29-26(33)23-13-19-27(38-23)30-25-17(4)8-7-11-31(25)28(19)34/h7-13,16,20H,6,14-15H2,1-5H3,(H,29,33)/t20-/m0/s1

InChI Key

XJKSBOLBISIWOB-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD04461373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.736

Distribution Coefficient, logD

4.736

Water Solubility, LogSw

-4.59

Polar Surface Area

83.826

Acid Dissociation Constant (pKa)

12.55

Base Dissociation Constant (pKb)

1.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

C243-0452 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C243-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C243-0452?
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What is the minimum amount of C243-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C243-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C243-0452
  • 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 C243-0452 available by request