F081-1418 Screening compound: 8,8-dimethyl-4-(phenethylsulfanyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidine

F081-1418 Screening compound: 8,8-dimethyl-4-(phenethylsulfanyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidine
F081-1418 Screening compound: 8,8-dimethyl-4-(phenethylsulfanyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound F081-1418
8,8-dimethyl-4-(phenethylsulfanyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[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

F081-1418

Molecular Formula

C22H21N3O2S (C22 H21 N3 O2 S)

Compound Name

8,8-dimethyl-4-(phenethylsulfanyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidine

IUPAC name

55-dimethyl-15-[(2-phenylethyl)sulfanyl]-617-dioxa-21214-triazatetracyclo[8.7.0.0^{38}.0^{1116}]heptadeca-13(8)911(16)1214-hexaene

SMILES

CC(C)(Cc1n2)OCc1cc1c2oc2c1ncnc2SCCc1ccccc1

InChI

InChI=1S/C22H21N3O2S/c1-22(2)11-17-15(12-26-22)10-16-18-19(27-20(16)25-17)21(24-13-23-18)28-9-8-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3

InChI Key

PDFIDGQICFCOMO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06597200

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.791

Distribution Coefficient, logD

4.790

Water Solubility, LogSw

-4.82

Polar Surface Area

46.720

Acid Dissociation Constant (pKa)

22.06

Base Dissociation Constant (pKb)

4.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

F081-1418 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F081-1418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F081-1418?
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What is the minimum amount of F081-1418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F081-1418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F081-1418
  • 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 F081-1418 available by request