S531-0033 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

S531-0033 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
S531-0033 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0033
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxo-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

S531-0033

Molecular Formula

C18H21N3O4 (C18 H21 N3 O4)

Compound Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-1-oxo-1H2H3H4H-pyrrolo[12-a]pyrazine-3-carboxamide

SMILES

COc(ccc(CCNC(C(Cn1c2ccc1)NC2=O)=O)c1)c1OC

InChI

InChI=1S/C18H21N3O4/c1-24-15-6-5-12(10-16(15)25-2)7-8-19-17(22)13-11-21-9-3-4-14(21)18(23)20-13/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,19,22)(H,20,23)/t13-/m0/s1

InChI Key

WPXQOFVXHGNBAH-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD29014619

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.558

Distribution Coefficient, logD

0.558

Water Solubility, LogSw

-1.96

Polar Surface Area

67.619

Acid Dissociation Constant (pKa)

13.11

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

S531-0033 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S531-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0033?
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What is the minimum amount of S531-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0033
  • 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 S531-0033 available by request