C380-0577 Screening compound: 10-(2-chloro-6-fluorobenzyl)-N~8~-(2-morpholinoethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C380-0577 Screening compound: 10-(2-chloro-6-fluorobenzyl)-N~8~-(2-morpholinoethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C380-0577 Screening compound: 10-(2-chloro-6-fluorobenzyl)-N~8~-(2-morpholinoethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C380-0577
10-(2-chloro-6-fluorobenzyl)-N~8~-(2-morpholinoethyl)-11-oxo-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

C380-0577

Molecular Formula

C27H25ClFN3O3S (C27 H25 ClFN3 O3 S)

Compound Name

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

IUPAC name

9-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]-10-oxo-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)NCCN1CCOCC1

InChI

InChI=1S/C27H25ClFN3O3S/c28-21-5-3-6-22(29)20(21)17-32-23-16-18(26(33)30-10-11-31-12-14-35-15-13-31)8-9-25(23)36-24-7-2-1-4-19(24)27(32)34/h1-9,16H,10-15,17H2,(H,30,33)

InChI Key

ZJWPCCAIGWMVOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754771

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.03

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.392

Distribution Coefficient, logD

4.378

Water Solubility, LogSw

-4.50

Polar Surface Area

51.546

Acid Dissociation Constant (pKa)

13.27

Base Dissociation Constant (pKb)

5.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C380-0577 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

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)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • 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

References: we are preparing a list of scientific research reports with C380-0577 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0577?
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What is the minimum amount of C380-0577 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C380-0577
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C380-0577
  • 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 C380-0577 available by request