C066-4805 Screening compound: N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-5-carboxamide

C066-4805 Screening compound: N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-5-carboxamide
C066-4805 Screening compound: N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-2H,3H,4H,5H,6H-[1,4]thiazepino[6,7-b]indole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-4805
N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-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

C066-4805

Molecular Formula

C27H25N3O3S (C27 H25 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(cccc2)c2c(SC2)c1C(C(NCc1ccccc1)=O)N(c(cc1)ccc1OC)C2=O

InChI

InChI=1S/C27H25N3O3S/c1-29-22-11-7-6-10-21(22)26-24(29)25(27(32)28-16-18-8-4-3-5-9-18)30(23(31)17-34-26)19-12-14-20(33-2)15-13-19/h3-15,25H,16-17H2,1-2H3,(H,28,32)/t25-/m0/s1

InChI Key

FUGONCPXUMZMIL-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14716043

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.932

Distribution Coefficient, logD

3.932

Water Solubility, LogSw

-4.12

Polar Surface Area

49.800

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

C066-4805 in Drug Discovery

Included in Screening Libraries

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 C066-4805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-4805?
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What is the minimum amount of C066-4805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-4805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-4805
  • 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 C066-4805 available by request