C066-4970 Screening compound: 6-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-5-carboxamide

C066-4970 Screening compound: 6-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-5-carboxamide
C066-4970 Screening compound: 6-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-4970
6-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-5-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

C066-4970

Molecular Formula

C28H24F3N3O2S (C28 H24 F3 N3 O2 S)

Compound Name

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

IUPAC name

6-methyl-N-[(4-methylphenyl)methyl]-3-oxo-4-[3-(trifluoromethyl)phenyl]-2H3H4H5H6H-[14]thiazepino[67-b]indole-5-carboxamide

SMILES

Cc1ccc(CNC(C(c(n(C)c2c3cccc2)c3SC2)N(c3cc(C(F)(F)F)ccc3)C2=O)=O)cc1

InChI

InChI=1S/C28H24F3N3O2S/c1-17-10-12-18(13-11-17)15-32-27(36)25-24-26(21-8-3-4-9-22(21)33(24)2)37-16-23(35)34(25)20-7-5-6-19(14-20)28(29,30)31/h3-14,25H,15-16H2,1-2H3,(H,32,36)/t25-/m0/s1

InChI Key

FIKZBJGMQMUDGF-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14716087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.245

Distribution Coefficient, logD

5.245

Water Solubility, LogSw

-5.31

Polar Surface Area

42.256

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

C066-4970 in Drug Discovery

Included in Screening Libraries

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

Cyclic Ugi PPI Library (9586 compounds)

DGK Inhibitors Library (10558 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C066-4970 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-4970?
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What is the minimum amount of C066-4970 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-4970
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-4970
  • 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 C066-4970 available by request