C472-0126 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-methyl-1-benzenesulfonate

C472-0126 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-methyl-1-benzenesulfonate
C472-0126 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-methyl-1-benzenesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound C472-0126
4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-methyl-1-benzenesulfonate

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

C472-0126

Molecular Formula

C29H21NO4S2 (C29 H21 NO4 S2)

Compound Name

4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-methyl-1-benzenesulfonate

IUPAC name

4-{12-hydroxy-9-thia-2-azatetracyclo[9.7.0.0^{38}.0^{1318}]octadeca-13(8)4611131517-octaen-10-yl}phenyl 4-methylbenzene-1-sulfonate

SMILES

Cc(cc1)ccc1S(Oc1ccc(C2Sc(cccc3)c3N=C3c(cccc4)c4C(O)=C23)cc1)(=O)=O

InChI

InChI=1S/C29H21NO4S2/c1-18-10-16-21(17-11-18)36(32,33)34-20-14-12-19(13-15-20)29-26-27(22-6-2-3-7-23(22)28(26)31)30-24-8-4-5-9-25(24)35-29/h2-17,29,31H,1H3/t29-/m1/s1

InChI Key

VLEAKXNBYSUDBQ-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD14760447

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

511.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.992

Distribution Coefficient, logD

4.670

Water Solubility, LogSw

-5.67

Polar Surface Area

58.668

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

6.90

C472-0126 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with C472-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C472-0126?
Check Price and Availability of C472-0126, 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 C472-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C472-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C472-0126
  • 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 C472-0126 available by request