6721-1456 Screening compound: 4-[6,13,15-trioxo-9-[(E)-2-phenyl-1-ethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]butanoic acid

6721-1456 Screening compound: 4-[6,13,15-trioxo-9-[(E)-2-phenyl-1-ethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]butanoic acid
6721-1456 Screening compound: 4-[6,13,15-trioxo-9-[(E)-2-phenyl-1-ethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6721-1456
4-[6,13,15-trioxo-9-[(E)-2-phenyl-1-ethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]butanoic acid

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

6721-1456

Molecular Formula

C25H24N2O5S2 (C25 H24 N2 O5 S2)

Compound Name

4-[6,13,15-trioxo-9-[(E)-2-phenyl-1-ethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]butanoic acid

IUPAC name

4-{61315-trioxo-9-[(1E)-2-phenylethenyl]-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl}butanoic acid

SMILES

OC(CCCN(C(C(C(C1)C2C3/C=C/c4ccccc4)C4C1C2SC(N1)=C3SC1=O)=O)C4=O)=O

InChI

InChI=1S/C25H24N2O5S2/c28-16(29)7-4-10-27-23(30)18-14-11-15(19(18)24(27)31)20-17(14)13(9-8-12-5-2-1-3-6-12)21-22(33-20)26-25(32)34-21/h1-3,5-6,8-9,13-15,17-20H,4,7,10-11H2,(H,26,32)(H,28,29)

InChI Key

UAJPZFQBOLUYDE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04559351

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.61

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.623

Distribution Coefficient, logD

-0.190

Water Solubility, LogSw

-3.15

Polar Surface Area

81.682

Acid Dissociation Constant (pKa)

4.59

Base Dissociation Constant (pKb)

1.98

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

44.00

6721-1456 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Autophagy-Targeted Library (4564 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with 6721-1456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6721-1456?
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What is the minimum amount of 6721-1456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6721-1456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6721-1456
  • 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 6721-1456 available by request