3161-0488 Screening compound: 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 3-bromobenzoate

3161-0488 Screening compound: 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 3-bromobenzoate
3161-0488 Screening compound: 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 3-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3161-0488
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 3-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

3161-0488

Molecular Formula

C23H20BrN3O3S (C23 H20 BrN3 O3 S)

Compound Name

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 3-bromobenzoate

IUPAC name

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

SMILES

CN(CC1)Cc2c1c(C(NC(c(cc1)ccc1OC(c1cccc(Br)c1)=O)N1)=O)c1s2

InChI

InChI=1S/C23H20BrN3O3S/c1-27-10-9-17-18(12-27)31-22-19(17)21(28)25-20(26-22)13-5-7-16(8-6-13)30-23(29)14-3-2-4-15(24)11-14/h2-8,11,20,26H,9-10,12H2,1H3,(H,25,28)/t20-/m1/s1

InChI Key

IMJGKMORAJVNMO-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD01243249

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.716

Distribution Coefficient, logD

2.779

Water Solubility, LogSw

-4.23

Polar Surface Area

59.988

Acid Dissociation Constant (pKa)

12.60

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.70

3161-0488 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3161-0488 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3161-0488?
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What is the minimum amount of 3161-0488 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3161-0488
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3161-0488
  • 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 3161-0488 available by request