F037-0028 Screening compound: ethyl 10-{1-[(4-isopropylanilino)carbonyl]propyl}-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

F037-0028 Screening compound: ethyl 10-{1-[(4-isopropylanilino)carbonyl]propyl}-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate
F037-0028 Screening compound: ethyl 10-{1-[(4-isopropylanilino)carbonyl]propyl}-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound F037-0028
ethyl 10-{1-[(4-isopropylanilino)carbonyl]propyl}-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

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

F037-0028

Molecular Formula

C29H30N2O6S (C29 H30 N2 O6 S)

Compound Name

ethyl 10-{1-[(4-isopropylanilino)carbonyl]propyl}-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxylate

IUPAC name

ethyl 2210-trioxo-9-(1-{[4-(propan-2-yl)phenyl]carbamoyl}propyl)-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxylate

SMILES

CCC(C(Nc1ccc(C(C)C)cc1)=O)N(c(cc(cc1)C(OCC)=O)c1S(c1c2cccc1)(=O)=O)C2=O

InChI

InChI=1S/C29H30N2O6S/c1-5-23(27(32)30-21-14-11-19(12-15-21)18(3)4)31-24-17-20(29(34)37-6-2)13-16-26(24)38(35,36)25-10-8-7-9-22(25)28(31)33/h7-18,23H,5-6H2,1-4H3,(H,30,32)/t23-/m0/s1

InChI Key

YYRMSHLJIVNEIM-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14937912

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.63

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.571

Distribution Coefficient, logD

5.571

Water Solubility, LogSw

-5.42

Polar Surface Area

87.423

Acid Dissociation Constant (pKa)

12.17

Base Dissociation Constant (pKb)

0.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

F037-0028 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with F037-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F037-0028?
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What is the minimum amount of F037-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F037-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F037-0028
  • 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 F037-0028 available by request