C529-1851 Screening compound: ethyl 4-[(10-ethyl-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate

C529-1851 Screening compound: ethyl 4-[(10-ethyl-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate
C529-1851 Screening compound: ethyl 4-[(10-ethyl-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-1851
ethyl 4-[(10-ethyl-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate

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

C529-1851

Molecular Formula

C23H25N3O5S (C23 H25 N3 O5 S)

Compound Name

ethyl 4-[(10-ethyl-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-{9-ethyl-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carbonyl}piperazine-1-carboxylate

SMILES

CCN(c(cc(cc1)C(N(CC2)CCN2C(OCC)=O)=O)c1S(c1c2cccc1)=O)C2=O

InChI

InChI=1S/C23H27N3O5S/c1-3-26-18-15-16(21(27)24-11-13-25(14-12-24)23(29)31-4-2)9-10-20(18)32(30)19-8-6-5-7-17(19)22(26)28/h5-10,15H,3-4,11-14,32H2,1-2H3

InChI Key

BCVQFKRTWZBIOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767567

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.672

Distribution Coefficient, logD

1.672

Water Solubility, LogSw

-2.63

Polar Surface Area

70.209

Acid Dissociation Constant (pKa)

28.28

Base Dissociation Constant (pKb)

-2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

C529-1851 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C529-1851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-1851?
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What is the minimum amount of C529-1851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-1851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-1851
  • 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 C529-1851 available by request