3161-0509 Screening compound: 2-bromo-6-methoxy-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-methylbenzoate

3161-0509 Screening compound: 2-bromo-6-methoxy-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-methylbenzoate
3161-0509 Screening compound: 2-bromo-6-methoxy-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-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3161-0509
2-bromo-6-methoxy-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-methylbenzoate

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

3161-0509

Molecular Formula

C25H24BrN3O4S (C25 H24 BrN3 O4 S)

Compound Name

2-bromo-6-methoxy-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-methylbenzoate

IUPAC name

2-bromo-6-methoxy-4-{11-methyl-3-oxo-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-5-yl}phenyl 4-methylbenzoate

SMILES

Cc(cc1)ccc1C(Oc(c(OC)cc(C(Nc1c2c(CCN(C)C3)c3s1)NC2=O)c1)c1Br)=O

InChI

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

InChI Key

MLGRNVFVKOPRMP-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD01243224

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

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.961

Distribution Coefficient, logD

3.024

Water Solubility, LogSw

-4.30

Polar Surface Area

67.791

Acid Dissociation Constant (pKa)

13.10

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.00

3161-0509 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3161-0509 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3161-0509?
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What is the minimum amount of 3161-0509 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3161-0509
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3161-0509
  • 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 3161-0509 available by request