G542-0891 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

G542-0891 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
G542-0891 Screening compound: N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G542-0891
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-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

G542-0891

Molecular Formula

C27H31FN4O4 (C27 H31 FN4 O4)

Compound Name

N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

IUPAC name

N-[2-(34-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H5H6H7H8H-pyrazolo[15-a][14]diazepine-2-carboxamide

SMILES

CCOc(ccc(CCNC(c1nn(CCCN(Cc(cc2)ccc2F)C2=O)c2c1)=O)c1)c1OCC

InChI

InChI=1S/C27H31FN4O4/c1-3-35-24-11-8-19(16-25(24)36-4-2)12-13-29-26(33)22-17-23-27(34)31(14-5-15-32(23)30-22)18-20-6-9-21(28)10-7-20/h6-11,16-17H,3-5,12-15,18H2,1-2H3,(H,29,33)

InChI Key

IZIRAUPSKMGEFW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15017815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.464

Distribution Coefficient, logD

2.464

Water Solubility, LogSw

-2.84

Polar Surface Area

69.057

Acid Dissociation Constant (pKa)

12.83

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.00

G542-0891 in Drug Discovery

Included in Screening Libraries

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

Macl-GPIb alpha Interaction Library (22969 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with G542-0891 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G542-0891?
Check Price and Availability of G542-0891, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of G542-0891 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G542-0891
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G542-0891
  • 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 G542-0891 available by request