C800-0538 Screening compound: N-cyclopentyl-4-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-3-carboxamide

C800-0538 Screening compound: N-cyclopentyl-4-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-3-carboxamide
C800-0538 Screening compound: N-cyclopentyl-4-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C800-0538
N-cyclopentyl-4-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-3-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

C800-0538

Molecular Formula

C25H26FN3O2S (C25 H26 FN3 O2 S)

Compound Name

N-cyclopentyl-4-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-3-carboxamide

IUPAC name

N-cyclopentyl-4-[(4-fluorophenyl)methyl]-3-methyl-5-oxo-2H3H4H5H6H-[14]thiazepino[67-b]indole-3-carboxamide

SMILES

CC(CSc1c2[nH]c3c1cccc3)(C(NC1CCCC1)=O)N(Cc(cc1)ccc1F)C2=O

InChI

InChI=1S/C25H26FN3O2S/c1-25(24(31)27-18-6-2-3-7-18)15-32-22-19-8-4-5-9-20(19)28-21(22)23(30)29(25)14-16-10-12-17(26)13-11-16/h4-5,8-13,18,28H,2-3,6-7,14-15H2,1H3,(H,27,31)/t25-/m0/s1

InChI Key

GMLSRYSTMUFBJZ-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14799757

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.762

Distribution Coefficient, logD

4.762

Water Solubility, LogSw

-4.61

Polar Surface Area

50.979

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

3.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

C800-0538 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Cyclic Ugi PPI Library (9586 compounds)

DGK Inhibitors Library (10558 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with C800-0538 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0538?
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What is the minimum amount of C800-0538 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0538
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0538
  • 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 C800-0538 available by request