G216-0746 Screening compound: 5-[2-(4-chlorophenyl)ethyl]-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-f][1,4]thiazepine-4-carboxamide

G216-0746 Screening compound: 5-[2-(4-chlorophenyl)ethyl]-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-f][1,4]thiazepine-4-carboxamide
G216-0746 Screening compound: 5-[2-(4-chlorophenyl)ethyl]-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-f][1,4]thiazepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G216-0746
5-[2-(4-chlorophenyl)ethyl]-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-f][1,4]thiazepine-4-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

G216-0746

Molecular Formula

C30H29ClN4O2S (C30 H29 ClN4 O2 S)

Compound Name

5-[2-(4-chlorophenyl)ethyl]-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-f][1,4]thiazepine-4-carboxamide

IUPAC name

5-[2-(4-chlorophenyl)ethyl]-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-1H4H5H6H7H-pyrazolo[43-f][14]thiazepine-4-carboxamide

SMILES

Cc(c(C(C(NCc1ccc(C)cc1)=O)N1CCc(cc2)ccc2Cl)c2SCC1=O)nn2-c1ccccc1

InChI

InChI=1S/C30H29ClN4O2S/c1-20-8-10-23(11-9-20)18-32-29(37)28-27-21(2)33-35(25-6-4-3-5-7-25)30(27)38-19-26(36)34(28)17-16-22-12-14-24(31)15-13-22/h3-15,28H,16-19H2,1-2H3,(H,32,37)/t28-/m1/s1

InChI Key

NCHKYNURAVNVDW-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD14987251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.1

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.357

Distribution Coefficient, logD

5.357

Water Solubility, LogSw

-5.85

Polar Surface Area

53.715

Acid Dissociation Constant (pKa)

12.31

Base Dissociation Constant (pKb)

3.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.30

G216-0746 in Drug Discovery

Included in Screening Libraries

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

Cyclic Ugi PPI Library (9586 compounds)

GPCR Targeted Library (31838 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with G216-0746 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G216-0746?
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What is the minimum amount of G216-0746 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G216-0746
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G216-0746
  • 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 G216-0746 available by request