C472-0133 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)-2-methoxyphenyl acetate

C472-0133 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)-2-methoxyphenyl acetate
C472-0133 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)-2-methoxyphenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C472-0133
4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)-2-methoxyphenyl acetate

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

C472-0133

Molecular Formula

C25H19NO4S (C25 H19 NO4 S)

Compound Name

4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)-2-methoxyphenyl acetate

IUPAC name

4-{12-hydroxy-9-thia-2-azatetracyclo[9.7.0.0^{38}.0^{1318}]octadeca-13(8)4611131517-octaen-10-yl}-2-methoxyphenyl acetate

SMILES

CC(Oc(ccc(C1Sc(cccc2)c2N=C2c(cccc3)c3C(O)=C12)c1)c1OC)=O

InChI

InChI=1S/C25H19NO4S/c1-14(27)30-19-12-11-15(13-20(19)29-2)25-22-23(16-7-3-4-8-17(16)24(22)28)26-18-9-5-6-10-21(18)31-25/h3-13,25,28H,1-2H3/t25-/m1/s1

InChI Key

JBSXCIIACCSYSH-RUZDIDTESA-N

MDL Number (MFCD)

MFCD07794327

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.209

Distribution Coefficient, logD

2.887

Water Solubility, LogSw

-4.32

Polar Surface Area

51.375

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.00

C472-0133 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C472-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C472-0133?
Check Price and Availability of C472-0133, 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 C472-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C472-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C472-0133
  • 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 C472-0133 available by request