G118-0546 Screening compound: N~5~-(2-fluorophenyl)-4-[4-(methylsulfanyl)phenyl]-4H-pyrrolo[1,2-a][1,4]benzodiazepine-5(6H)-carboxamide

G118-0546 Screening compound: N~5~-(2-fluorophenyl)-4-[4-(methylsulfanyl)phenyl]-4H-pyrrolo[1,2-a][1,4]benzodiazepine-5(6H)-carboxamide
G118-0546 Screening compound: N~5~-(2-fluorophenyl)-4-[4-(methylsulfanyl)phenyl]-4H-pyrrolo[1,2-a][1,4]benzodiazepine-5(6H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G118-0546
N~5~-(2-fluorophenyl)-4-[4-(methylsulfanyl)phenyl]-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

G118-0546

Molecular Formula

C26H22FN3OS (C26 H22 FN3 OS)

Compound Name

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

IUPAC name

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

SMILES

CSc1ccc(C(c2cccn2-c2c(C3)cccc2)N3C(Nc(cccc2)c2F)=O)cc1

InChI

InChI=1S/C26H22FN3OS/c1-32-20-14-12-18(13-15-20)25-24-11-6-16-29(24)23-10-5-2-7-19(23)17-30(25)26(31)28-22-9-4-3-8-21(22)27/h2-16,25H,17H2,1H3,(H,28,31)/t25-/m1/s1

InChI Key

IZEPDNYOMYEULB-RUZDIDTESA-N

MDL Number (MFCD)

MFCD14981186

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.54

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.656

Distribution Coefficient, logD

6.656

Water Solubility, LogSw

-5.75

Polar Surface Area

25.873

Acid Dissociation Constant (pKa)

12.94

Base Dissociation Constant (pKb)

-1.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.50

G118-0546 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with G118-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G118-0546?
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What is the minimum amount of G118-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G118-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G118-0546
  • 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 G118-0546 available by request