G542-0899 Screening compound: N-[2-(adamantan-1-yl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

G542-0899 Screening compound: N-[2-(adamantan-1-yl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
G542-0899 Screening compound: N-[2-(adamantan-1-yl)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 G542-0899
N-[2-(adamantan-1-yl)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

G542-0899

Molecular Formula

C27H33FN4O2 (C27 H33 FN4 O2)

Compound Name

N-[2-(adamantan-1-yl)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-(adamantan-1-yl)ethyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H5H6H7H8H-pyrazolo[15-a][14]diazepine-2-carboxamide

SMILES

O=C(c1nn(CCCN(Cc(cc2)ccc2F)C2=O)c2c1)NCCC1(CC(C2)C3)CC3CC2C1

InChI

InChI=1S/C27H33FN4O2/c28-22-4-2-18(3-5-22)17-31-8-1-9-32-24(26(31)34)13-23(30-32)25(33)29-7-6-27-14-19-10-20(15-27)12-21(11-19)16-27/h2-5,13,19-21H,1,6-12,14-17H2,(H,29,33)

InChI Key

FEFYFFGPHRWHPQ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.165

Distribution Coefficient, logD

4.165

Water Solubility, LogSw

-4.16

Polar Surface Area

54.670

Acid Dissociation Constant (pKa)

11.98

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

59.30

G542-0899 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with G542-0899 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G542-0899?
Check Price and Availability of G542-0899, 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 G542-0899 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G542-0899
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G542-0899
  • 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 G542-0899 available by request