S531-0669 Screening compound: 2-benzyl-1-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

S531-0669 Screening compound: 2-benzyl-1-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
S531-0669 Screening compound: 2-benzyl-1-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0669
2-benzyl-1-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-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

S531-0669

Molecular Formula

C27H30N4O2 (C27 H30 N4 O2)

Compound Name

2-benzyl-1-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

IUPAC name

2-benzyl-1-oxo-N-[3-(1234-tetrahydroisoquinolin-2-yl)propyl]-1H2H3H4H-pyrrolo[12-a]pyrazine-3-carboxamide

SMILES

O=C(C(Cn1c2ccc1)N(Cc1ccccc1)C2=O)NCCCN(CC1)Cc2c1cccc2

InChI

InChI=1S/C27H30N4O2/c32-26(28-14-7-15-29-17-13-22-10-4-5-11-23(22)19-29)25-20-30-16-6-12-24(30)27(33)31(25)18-21-8-2-1-3-9-21/h1-6,8-12,16,25H,7,13-15,17-20H2,(H,28,32)/t25-/m0/s1

InChI Key

YCGDYKJYGIOGRX-VWLOTQADSA-N

MDL Number (MFCD)

MFCD29008610

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.190

Distribution Coefficient, logD

1.986

Water Solubility, LogSw

-3.11

Polar Surface Area

46.431

Acid Dissociation Constant (pKa)

14.96

Base Dissociation Constant (pKb)

8.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

S531-0669 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S531-0669 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0669?
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What is the minimum amount of S531-0669 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0669
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0669
  • 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 S531-0669 available by request