4582-0218 Screening compound: 3-(7-oxo-7,12-dihydro-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 2-fluorobenzoate

4582-0218 Screening compound: 3-(7-oxo-7,12-dihydro-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 2-fluorobenzoate
4582-0218 Screening compound: 3-(7-oxo-7,12-dihydro-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 2-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4582-0218
3-(7-oxo-7,12-dihydro-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 2-fluorobenzoate

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

4582-0218

Molecular Formula

C29H18FNO3S (C29 H18 FNO3 S)

Compound Name

3-(7-oxo-7,12-dihydro-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 2-fluorobenzoate

IUPAC name

3-{12-oxo-9-thia-2-azatetracyclo[9.7.0.0^{38}.0^{1318}]octadeca-1(11)3(8)46131517-heptaen-10-yl}phenyl 2-fluorobenzoate

SMILES

O=C(c(cccc1)c1F)Oc1cccc(C2Sc(cccc3)c3NC(c3c4cccc3)=C2C4=O)c1

InChI

InChI=1S/C29H18FNO3S/c30-22-13-4-3-12-21(22)29(33)34-18-9-7-8-17(16-18)28-25-26(19-10-1-2-11-20(19)27(25)32)31-23-14-5-6-15-24(23)35-28/h1-16,28,31H/t28-/m1/s1

InChI Key

HPESVKVASAEPEE-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD03010430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.446

Distribution Coefficient, logD

6.446

Water Solubility, LogSw

-6.20

Polar Surface Area

45.130

Acid Dissociation Constant (pKa)

11.57

Base Dissociation Constant (pKb)

-3.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

3.40

4582-0218 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4582-0218 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4582-0218?
Check Price and Availability of 4582-0218, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4582-0218 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4582-0218
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4582-0218
  • 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 4582-0218 available by request