4351-0060 Screening compound: ethyl 12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate

4351-0060 Screening compound: ethyl 12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
4351-0060 Screening compound: ethyl 12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4351-0060
ethyl 12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate

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

4351-0060

Molecular Formula

C18H18F2O7S (C18 H18 F2 O7 S)

Compound Name

ethyl 12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2,4(8),5,9-tetraene-14-carboxylate

IUPAC name

ethyl 12-(difluoromethyl)-1-hydroxy-39-dimethoxy-711-dioxa-13-thiatetracyclo[10.2.1.0^{210}.0^{48}]pentadeca-24(8)59-tetraene-14-carboxylate

SMILES

CCOC(C(C1(C2)O)SC2(C(F)F)Oc2c1c(OC)c(cco1)c1c2OC)=O

InChI

InChI=1S/C18H18F2O7S/c1-4-25-15(21)14-17(22)7-18(28-14,16(19)20)27-12-9(17)10(23-2)8-5-6-26-11(8)13(12)24-3/h5-6,14,16,22H,4,7H2,1-3H3

InChI Key

UVSRNJPOKWRXBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03267538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.002

Distribution Coefficient, logD

3.002

Water Solubility, LogSw

-3.15

Polar Surface Area

67.242

Acid Dissociation Constant (pKa)

14.55

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

4351-0060 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4351-0060 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4351-0060?
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What is the minimum amount of 4351-0060 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4351-0060
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4351-0060
  • 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 4351-0060 available by request