C380-0566 Screening compound: 10-(2-chloro-6-fluorobenzyl)-11-oxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C380-0566 Screening compound: 10-(2-chloro-6-fluorobenzyl)-11-oxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C380-0566 Screening compound: 10-(2-chloro-6-fluorobenzyl)-11-oxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C380-0566
10-(2-chloro-6-fluorobenzyl)-11-oxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

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

C380-0566

Molecular Formula

C28H25ClFN3O3S (C28 H25 ClFN3 O3 S)

Compound Name

10-(2-chloro-6-fluorobenzyl)-11-oxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(2-chloro-6-fluorophenyl)methyl]-10-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N2Cc(c(F)ccc3)c3Cl)c1Sc(cccc1)c1C2=O)NCCCN(CCC1)C1=O

InChI

InChI=1S/C28H25ClFN3O3S/c29-21-7-3-8-22(30)20(21)17-33-23-16-18(27(35)31-13-5-15-32-14-4-10-26(32)34)11-12-25(23)37-24-9-2-1-6-19(24)28(33)36/h1-3,6-9,11-12,16H,4-5,10,13-15,17H2,(H,31,35)

InChI Key

YRPUIHQBQGEWEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754763

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.04

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.143

Distribution Coefficient, logD

4.143

Water Solubility, LogSw

-4.48

Polar Surface Area

57.168

Acid Dissociation Constant (pKa)

15.00

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C380-0566 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C380-0566 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0566?
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What is the minimum amount of C380-0566 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C380-0566
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C380-0566
  • 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 C380-0566 available by request