C537-0794 Screening compound: 2-[2-(cyclohex-1-en-1-yl)ethyl]-N-(4-methylcyclohexyl)-3-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxamide

C537-0794 Screening compound: 2-[2-(cyclohex-1-en-1-yl)ethyl]-N-(4-methylcyclohexyl)-3-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxamide
C537-0794 Screening compound: 2-[2-(cyclohex-1-en-1-yl)ethyl]-N-(4-methylcyclohexyl)-3-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C537-0794
2-[2-(cyclohex-1-en-1-yl)ethyl]-N-(4-methylcyclohexyl)-3-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-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

C537-0794

Molecular Formula

C23H33N3O2 (C23 H33 N3 O2)

Compound Name

2-[2-(cyclohex-1-en-1-yl)ethyl]-N-(4-methylcyclohexyl)-3-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-1-carboxamide

IUPAC name

2-[2-(cyclohex-1-en-1-yl)ethyl]-N-(4-methylcyclohexyl)-3-oxo-1H2H3H4H-pyrrolo[12-a]pyrazine-1-carboxamide

SMILES

CC(CC1)CCC1NC(C(c1cccn1C1)N(CCC2=CCCCC2)C1=O)=O

InChI

InChI=1S/C23H33N3O2/c1-17-9-11-19(12-10-17)24-23(28)22-20-8-5-14-25(20)16-21(27)26(22)15-13-18-6-3-2-4-7-18/h5-6,8,14,17,19,22H,2-4,7,9-13,15-16H2,1H3,(H,24,28)/t17?,19?,22-/m1/s1

InChI Key

PIRBZCJLJXAGPV-RKOYOZNISA-N

MDL Number (MFCD)

MFCD14768729

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.527

Distribution Coefficient, logD

4.527

Water Solubility, LogSw

-4.06

Polar Surface Area

42.943

Acid Dissociation Constant (pKa)

15.02

Base Dissociation Constant (pKb)

3.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.20

C537-0794 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Anti-infective Library (19449 compounds)

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

CORONAVIRUS Library (20774 compounds)

Cyclic Ugi PPI Library (9586 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C537-0794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C537-0794?
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What is the minimum amount of C537-0794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C537-0794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C537-0794
  • 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 C537-0794 available by request