G118-0557 Screening compound: 4-[4-(methylsulfanyl)phenyl]-N~5~-phenethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepine-5(6H)-carboxamide

G118-0557 Screening compound: 4-[4-(methylsulfanyl)phenyl]-N~5~-phenethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepine-5(6H)-carboxamide
G118-0557 Screening compound: 4-[4-(methylsulfanyl)phenyl]-N~5~-phenethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepine-5(6H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G118-0557
4-[4-(methylsulfanyl)phenyl]-N~5~-phenethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepine-5(6H)-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

G118-0557

Molecular Formula

C28H27N3OS (C28 H27 N3 OS)

Compound Name

4-[4-(methylsulfanyl)phenyl]-N~5~-phenethyl-4H-pyrrolo[1,2-a][1,4]benzodiazepine-5(6H)-carboxamide

IUPAC name

7-[4-(methylsulfanyl)phenyl]-N-(2-phenylethyl)-28-diazatricyclo[8.4.0.0^{26}]tetradeca-1(10)351113-pentaene-8-carboxamide

SMILES

CSc1ccc(C(c2cccn2-c2c(C3)cccc2)N3C(NCCc2ccccc2)=O)cc1

InChI

InChI=1S/C28H27N3OS/c1-33-24-15-13-22(14-16-24)27-26-12-7-19-30(26)25-11-6-5-10-23(25)20-31(27)28(32)29-18-17-21-8-3-2-4-9-21/h2-16,19,27H,17-18,20H2,1H3,(H,29,32)/t27-/m1/s1

InChI Key

XTOUTIZEUOQORC-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD14981197

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.61

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.659

Distribution Coefficient, logD

6.659

Water Solubility, LogSw

-5.70

Polar Surface Area

27.735

Acid Dissociation Constant (pKa)

16.68

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.90

G118-0557 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with G118-0557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G118-0557?
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What is the minimum amount of G118-0557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G118-0557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G118-0557
  • 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 G118-0557 available by request