F081-1044 Screening compound: 4-[(4-bromobenzyl)sulfanyl]-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine

F081-1044 Screening compound: 4-[(4-bromobenzyl)sulfanyl]-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
F081-1044 Screening compound: 4-[(4-bromobenzyl)sulfanyl]-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound F081-1044
4-[(4-bromobenzyl)sulfanyl]-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine

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

F081-1044

Molecular Formula

C22H20BrN3OS2 (C22 H20 BrN3 OS2)

Compound Name

4-[(4-bromobenzyl)sulfanyl]-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine

IUPAC name

15-{[(4-bromophenyl)methyl]sulfanyl}-5513-trimethyl-6-oxa-17-thia-21214-triazatetracyclo[8.7.0.0^{38}.0^{1116}]heptadeca-13(8)911(16)1214-hexaene

SMILES

CC(C)(Cc1n2)OCc1cc1c2sc2c1nc(C)nc2SCc(cc1)ccc1Br

InChI

InChI=1S/C22H20BrN3OS2/c1-12-24-18-16-8-14-10-27-22(2,3)9-17(14)26-20(16)29-19(18)21(25-12)28-11-13-4-6-15(23)7-5-13/h4-8H,9-11H2,1-3H3

InChI Key

ZBNRCNXEGHTUDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04020300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.143

Distribution Coefficient, logD

6.139

Water Solubility, LogSw

-5.64

Polar Surface Area

37.607

Acid Dissociation Constant (pKa)

21.65

Base Dissociation Constant (pKb)

5.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

F081-1044 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with F081-1044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F081-1044?
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What is the minimum amount of F081-1044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F081-1044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F081-1044
  • 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 F081-1044 available by request