8009-7037 Screening compound: 2-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

8009-7037 Screening compound: 2-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
8009-7037 Screening compound: 2-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-7037
2-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

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

8009-7037

Molecular Formula

C27H15FN2O3S2 (C27 H15 FN2 O3 S2)

Compound Name

2-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

IUPAC name

3-(2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-13-benzothiazol-6-yl)-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaene-24-dione

SMILES

O=C(CSc1nc(ccc(N(C(c2c3c4cccc3ccc2)=O)C4=O)c2)c2s1)c(cc1)ccc1F

InChI

InChI=1S/C27H15FN2O3S2/c28-17-9-7-15(8-10-17)22(31)14-34-27-29-21-12-11-18(13-23(21)35-27)30-25(32)19-5-1-3-16-4-2-6-20(24(16)19)26(30)33/h1-13H,14H2

InChI Key

ZLEYCJBGKIFBGI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01626356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.361

Distribution Coefficient, logD

5.361

Water Solubility, LogSw

-6.45

Polar Surface Area

50.299

Acid Dissociation Constant (pKa)

17.13

Base Dissociation Constant (pKb)

-1.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.70

8009-7037 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8009-7037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-7037?
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What is the minimum amount of 8009-7037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-7037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-7037
  • 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 8009-7037 available by request