Y043-0414 Screening compound: ethyl 2-[2-({[3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinyl]carbonyl}amino)-1,3-thiazol-4-yl]acetate

Y043-0414 Screening compound: ethyl 2-[2-({[3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinyl]carbonyl}amino)-1,3-thiazol-4-yl]acetate
Y043-0414 Screening compound: ethyl 2-[2-({[3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinyl]carbonyl}amino)-1,3-thiazol-4-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y043-0414
ethyl 2-[2-({[3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinyl]carbonyl}amino)-1,3-thiazol-4-yl]acetate

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

Y043-0414

Molecular Formula

C25H25N3O5S (C25 H25 N3 O5 S)

Compound Name

ethyl 2-[2-({[3-(4-methoxyphenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinyl]carbonyl}amino)-1,3-thiazol-4-yl]acetate

IUPAC name

ethyl 2-{2-[3-(4-methoxyphenyl)-2-methyl-1-oxo-1234-tetrahydroisoquinoline-4-amido]-13-thiazol-4-yl}acetate

SMILES

CCOC(Cc1csc(NC(C(C(c(cc2)ccc2OC)N2C)c(cccc3)c3C2=O)=O)n1)=O

InChI

InChI=1S/C25H25N3O5S/c1-4-33-20(29)13-16-14-34-25(26-16)27-23(30)21-18-7-5-6-8-19(18)24(31)28(2)22(21)15-9-11-17(32-3)12-10-15/h5-12,14,21-22H,4,13H2,1-3H3,(H,26,27,30)

InChI Key

JENUGYMUGNCUMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16624859

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.638

Distribution Coefficient, logD

3.546

Water Solubility, LogSw

-3.96

Polar Surface Area

77.024

Acid Dissociation Constant (pKa)

8.03

Base Dissociation Constant (pKb)

-2.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.00

Y043-0414 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y043-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y043-0414?
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What is the minimum amount of Y043-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y043-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y043-0414
  • 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 Y043-0414 available by request