3161-0487 Screening compound: 2-ethoxy-4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-bromobenzoate

3161-0487 Screening compound: 2-ethoxy-4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-bromobenzoate
3161-0487 Screening compound: 2-ethoxy-4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3161-0487
2-ethoxy-4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-bromobenzoate

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

3161-0487

Molecular Formula

C25H24BrN3O4S (C25 H24 BrN3 O4 S)

Compound Name

2-ethoxy-4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-bromobenzoate

IUPAC name

2-ethoxy-4-{11-methyl-3-oxo-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-5-yl}phenyl 4-bromobenzoate

SMILES

CCOc(cc(C(Nc1c2c(CCN(C)C3)c3s1)NC2=O)cc1)c1OC(c(cc1)ccc1Br)=O

InChI

InChI=1S/C25H24BrN3O4S/c1-3-32-19-12-15(6-9-18(19)33-25(31)14-4-7-16(26)8-5-14)22-27-23(30)21-17-10-11-29(2)13-20(17)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30)/t22-/m1/s1

InChI Key

AGLKSUJZIQCNIX-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD01243222

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.923

Distribution Coefficient, logD

2.986

Water Solubility, LogSw

-4.27

Polar Surface Area

67.285

Acid Dissociation Constant (pKa)

13.10

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

3161-0487 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 3161-0487 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3161-0487?
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What is the minimum amount of 3161-0487 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3161-0487
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3161-0487
  • 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 3161-0487 available by request