C472-0089 Screening compound: 6-(1,3-benzodioxol-5-yl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol

C472-0089 Screening compound: 6-(1,3-benzodioxol-5-yl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol
C472-0089 Screening compound: 6-(1,3-benzodioxol-5-yl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound C472-0089
6-(1,3-benzodioxol-5-yl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol

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

C472-0089

Molecular Formula

C23H15NO3S (C23 H15 NO3 S)

Compound Name

6-(1,3-benzodioxol-5-yl)-6H-indeno[2,1-c][1,5]benzothiazepin-7-ol

IUPAC name

10-(2H-13-benzodioxol-5-yl)-9-thia-2-azatetracyclo[9.7.0.0^{38}.0^{1318}]octadeca-13571113(18)1416-octaen-12-ol

SMILES

OC(c1c2cccc1)=C1C2=Nc(cccc2)c2SC1c(cc1)cc2c1OCO2

InChI

InChI=1S/C23H15NO3S/c25-22-15-6-2-1-5-14(15)21-20(22)23(28-19-8-4-3-7-16(19)24-21)13-9-10-17-18(11-13)27-12-26-17/h1-11,23,25H,12H2/t23-/m1/s1

InChI Key

CBNQODWBEWQUED-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD01859048

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.594

Distribution Coefficient, logD

3.272

Water Solubility, LogSw

-4.38

Polar Surface Area

40.022

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.70

C472-0089 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C472-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C472-0089?
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What is the minimum amount of C472-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C472-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C472-0089
  • 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 C472-0089 available by request