C472-0127 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-(acetylamino)-1-benzenesulfonate

C472-0127 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-(acetylamino)-1-benzenesulfonate
C472-0127 Screening compound: 4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-(acetylamino)-1-benzenesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound C472-0127
4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-(acetylamino)-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

C472-0127

Molecular Formula

C30H22N2O5S2 (C30 H22 N2 O5 S2)

Compound Name

4-(7-hydroxy-6H-indeno[2,1-c][1,5]benzothiazepin-6-yl)phenyl 4-(acetylamino)-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-acetamidobenzene-1-sulfonate

SMILES

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

InChI

InChI=1S/C30H22N2O5S2/c1-18(33)31-20-12-16-22(17-13-20)39(35,36)37-21-14-10-19(11-15-21)30-27-28(23-6-2-3-7-24(23)29(27)34)32-25-8-4-5-9-26(25)38-30/h2-17,30,34H,1H3,(H,31,33)/t30-/m1/s1

InChI Key

HIYZXJPDVXJPFP-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD14760448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.65

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.770

Distribution Coefficient, logD

3.448

Water Solubility, LogSw

-4.36

Polar Surface Area

81.930

Acid Dissociation Constant (pKa)

6.10

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

6.70

C472-0127 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C472-0127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C472-0127?
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What is the minimum amount of C472-0127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C472-0127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C472-0127
  • 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 C472-0127 available by request