C380-0608 Screening compound: 10-(2-chloro-6-fluorobenzyl)-N~8~,N~8~-diisobutyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C380-0608 Screening compound: 10-(2-chloro-6-fluorobenzyl)-N~8~,N~8~-diisobutyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C380-0608 Screening compound: 10-(2-chloro-6-fluorobenzyl)-N~8~,N~8~-diisobutyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C380-0608
10-(2-chloro-6-fluorobenzyl)-N~8~,N~8~-diisobutyl-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

C380-0608

Molecular Formula

C29H30ClFN2O2S (C29 H30 ClFN2 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)CN(CC(C)C)C(c(cc1)cc(N2Cc(c(F)ccc3)c3Cl)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C29H30ClFN2O2S/c1-18(2)15-32(16-19(3)4)28(34)20-12-13-27-25(14-20)33(17-22-23(30)9-7-10-24(22)31)29(35)21-8-5-6-11-26(21)36-27/h5-14,18-19H,15-17H2,1-4H3

InChI Key

KEFIZIMTQSFDGR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.09

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.325

Distribution Coefficient, logD

7.325

Water Solubility, LogSw

-6.21

Polar Surface Area

31.883

Acid Dissociation Constant (pKa)

25.44

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

C380-0608 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)

Therapeutical Diversity Annotated Library (7563 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 C380-0608 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0608?
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What is the minimum amount of C380-0608 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C380-0608
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C380-0608
  • 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 C380-0608 available by request